Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:06:10 UTC

Update Date

2022-03-07 02:55:07 UTC

HMDB ID

HMDB0036917

Secondary Accession Numbers

HMDB36917

Metabolite Identification

Common Name

Flavochrome

Description

Flavochrome 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 a small amount of articles have been published on Flavochrome.

Structure

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


  Mrv0541 01111301232D          

 41 43  0  0  0  0            999 V2000
   -2.4711    0.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   -1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711   -1.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720    0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720   -1.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871   -0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856    0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -1.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273   -0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418   -0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563   -0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708   -0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852   -0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7997   -0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273    0.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    0.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6576   -0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3721   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0866   -0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8011   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5155   -0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2300   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5155   -1.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9445   -0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6589   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3734    1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6589    0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3734   -0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0879   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0879    0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9445    1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3734   -1.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6589   -1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142   -0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286   -0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9431   -0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6576   -1.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 31 29  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 18 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 21  2  0  0  0  0
 21 41  1  0  0  0  0
M  END

HMDB0036917
     RDKit          3D
Flavochrome
 97 99  0  0  0  0  0  0  0  0999 V2000
   11.3732   -2.5335   -0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8667   -1.3008   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1343   -1.2316    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7750   -0.0874    1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7751    1.0182    1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7510    1.1121    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7689    2.2006    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4265    1.3300   -1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9600   -0.1961    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477   -0.0998   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5078   -0.1780   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3803   -0.0601   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5832    0.1791   -2.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0977   -0.1608   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313   -0.0166   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316   -0.2415   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235   -0.1798   -1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494    0.1554   -2.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853   -0.4050   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369   -0.3732   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643   -0.6249    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -0.6114   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -0.8854    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009   -1.1977    1.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6001   -0.8644    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5481   -1.1350    1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9552   -1.1028    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9104   -1.3733    1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6173   -1.7648    2.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3735   -1.3320    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5591   -0.9123   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4473    0.0741   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0178    0.8766   -1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1461    0.8134   -2.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3975    0.3934   -1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1543    2.3218   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2910    2.5918    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7072    1.7957    1.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8456    0.3142    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2753   -0.1789    1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0469   -0.4474    1.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2740   -2.6481   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8021   -3.4315   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6656   -2.5448   -1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7742   -2.0979    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1637   -0.4450    2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5780    0.3119    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2210    2.0135    1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2212    0.7891    2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2343    3.1869    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0667    2.2980   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0905    1.9279    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3585    0.6964   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7404    2.4057   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7478    1.1323   -1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6644   -0.2673    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8394    0.0304   -1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4274   -0.3155    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9412   -0.7050   -2.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3237    1.0313   -2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6518    0.5985   -2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0280   -0.3258    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    0.0914   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   -0.4080    0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221    0.2289   -2.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -0.5683   -3.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835    1.1855   -2.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395   -0.6185    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483   -0.1589   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -0.8514    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547   -0.3794   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4638   -1.3043    2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0105   -0.3895    2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -2.1531    1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452   -0.6205   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3030   -1.3864    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2176   -0.8278   -0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7549   -2.4880    2.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5184   -2.3239    3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3521   -0.9164    3.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7365   -2.3913    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0451   -1.3421   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4327   -0.0572   -2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7882    0.7264   -3.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5919    1.7844   -2.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1977    1.0549   -1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5042    0.5495   -2.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5860   -0.6472   -1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1744    2.6203   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7738    2.9574   -1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3896    3.6635    0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1920    2.4271    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9308    1.9765    2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6921    2.1495    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4656   -0.1935    2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9992    0.5254    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3718   -1.2382    1.0693 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
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
  9  2  1  0
 41 30  1  0
 39 32  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 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
 10 57  1  0
 11 58  1  0
 13 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 15 63  1  0
 16 64  1  0
 18 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 20 69  1  0
 21 70  1  0
 22 71  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 26 76  1  0
 27 77  1  0
 29 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 31 82  1  0
 34 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  0
 36 90  1  0
 37 91  1  0
 37 92  1  0
 38 93  1  0
 38 94  1  0
 40 95  1  0
 40 96  1  0
 40 97  1  0
M  END


  Mrv0541 01111301232D          

 41 43  0  0  0  0            999 V2000
   -2.4711    0.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856   -1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711   -1.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720    0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720   -1.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871   -0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856    0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -1.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273   -0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418   -0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563   -0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708   -0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852   -0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7997   -0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273    0.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    0.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6576   -0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3721   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0866   -0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8011   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5155   -0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2300   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5155   -1.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9445   -0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6589   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3734    1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6589    0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3734   -0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0879   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0879    0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9445    1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3734   -1.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6589   -1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142   -0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286   -0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9431   -0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6576   -1.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 31 29  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 18 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 21  2  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036917

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-25,29,35-36H,15-16,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+

> <INCHI_KEY>
QWVMSYBGKWZIIE-FZKBJVJCSA-N

> <FORMULA>
C40H56O

> <MOLECULAR_WEIGHT>
552.872

> <EXACT_MASS>
552.433116414

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
71.32327565207433

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohex-2-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,5,6,7,7a-hexahydro-1-benzofuran

> <ALOGPS_LOGP>
9.83

> <JCHEM_LOGP>
10.422864876333335

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.272741089576406

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
190.48490000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohex-2-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036917
     RDKit          3D
Flavochrome
 97 99  0  0  0  0  0  0  0  0999 V2000
   11.3732   -2.5335   -0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8667   -1.3008   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1343   -1.2316    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7750   -0.0874    1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7751    1.0182    1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7510    1.1121    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7689    2.2006    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4265    1.3300   -1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9600   -0.1961    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477   -0.0998   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5078   -0.1780   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3803   -0.0601   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5832    0.1791   -2.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0977   -0.1608   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313   -0.0166   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316   -0.2415   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235   -0.1798   -1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494    0.1554   -2.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853   -0.4050   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369   -0.3732   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643   -0.6249    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -0.6114   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -0.8854    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009   -1.1977    1.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6001   -0.8644    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5481   -1.1350    1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9552   -1.1028    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9104   -1.3733    1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6173   -1.7648    2.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3735   -1.3320    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5591   -0.9123   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4473    0.0741   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0178    0.8766   -1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1461    0.8134   -2.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3975    0.3934   -1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1543    2.3218   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2910    2.5918    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7072    1.7957    1.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8456    0.3142    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2753   -0.1789    1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0469   -0.4474    1.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2740   -2.6481   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8021   -3.4315   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6656   -2.5448   -1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7742   -2.0979    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1637   -0.4450    2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5780    0.3119    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2210    2.0135    1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2212    0.7891    2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2343    3.1869    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0667    2.2980   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0905    1.9279    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3585    0.6964   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7404    2.4057   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7478    1.1323   -1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6644   -0.2673    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8394    0.0304   -1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4274   -0.3155    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9412   -0.7050   -2.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3237    1.0313   -2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6518    0.5985   -2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0280   -0.3258    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    0.0914   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   -0.4080    0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221    0.2289   -2.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -0.5683   -3.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835    1.1855   -2.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395   -0.6185    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483   -0.1589   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -0.8514    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547   -0.3794   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4638   -1.3043    2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0105   -0.3895    2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -2.1531    1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452   -0.6205   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3030   -1.3864    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2176   -0.8278   -0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7549   -2.4880    2.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5184   -2.3239    3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3521   -0.9164    3.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7365   -2.3913    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0451   -1.3421   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4327   -0.0572   -2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7882    0.7264   -3.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5919    1.7844   -2.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1977    1.0549   -1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5042    0.5495   -2.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5860   -0.6472   -1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1744    2.6203   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7738    2.9574   -1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3896    3.6635    0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1920    2.4271    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9308    1.9765    2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6921    2.1495    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4656   -0.1935    2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9992    0.5254    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3718   -1.2382    1.0693 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
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
  9  2  1  0
 41 30  1  0
 39 32  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 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
 10 57  1  0
 11 58  1  0
 13 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 15 63  1  0
 16 64  1  0
 18 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 20 69  1  0
 21 70  1  0
 22 71  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 26 76  1  0
 27 77  1  0
 29 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 31 82  1  0
 34 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  0
 36 90  1  0
 37 91  1  0
 37 92  1  0
 38 93  1  0
 38 94  1  0
 40 95  1  0
 40 96  1  0
 40 97  1  0
M  END

HEADER    PROTEIN                                 11-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-JAN-13         0                                  
HETATM    1  C   UNK     0      -4.613   0.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.946  -0.433   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.946  -1.973   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.613  -2.743   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.814   0.043   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.279  -0.433   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.279  -1.973   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.814  -2.449   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.909  -1.203   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.613   1.877   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.946   1.107   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.279  -3.513   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.424  -0.433   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.758  -1.203   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.092  -0.433   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.425  -1.203   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.759  -0.433   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.093  -1.203   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.424   1.107   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.759   1.107   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.428  -1.203   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.761  -0.433   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.095  -1.203   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.429  -0.433   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.762  -1.203   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.096  -0.433   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.762  -2.743   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.430  -1.203   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.763  -0.433   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.097   1.877   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.763   1.107   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.097  -1.203   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.431  -0.433   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.431   1.107   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.430   1.877   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.097  -2.743   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.763  -1.973   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.427  -0.433   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.760  -1.203   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.094  -0.433   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.428  -2.743   0.000  0.00  0.00           C+0
CONECT    1    2    6   10   11                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    7                                                       
CONECT    5    6    9                                                       
CONECT    6    1    5    7                                                  
CONECT    7    4    8    6   12                                             
CONECT    8    7    9                                                       
CONECT    9    8    5   13                                                  
CONECT   10    1                                                            
CONECT   11    1                                                            
CONECT   12    7                                                            
CONECT   13    9   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   38                                                       
CONECT   19   13                                                            
CONECT   20   17                                                            
CONECT   21   22   40   41                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   28                                                       
CONECT   27   25                                                            
CONECT   28   26   29                                                       
CONECT   29   28   31   32                                                  
CONECT   30   31   34                                                       
CONECT   31   29   30   35                                                  
CONECT   32   29   33   36   37                                             
CONECT   33   32   34                                                       
CONECT   34   33   30                                                       
CONECT   35   31                                                            
CONECT   36   32                                                            
CONECT   37   32                                                            
CONECT   38   18   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   21                                                       
CONECT   41   21                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

COMPND    HMDB0036917
HETATM    1  C1  UNL     1      11.373  -2.534  -0.726  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.867  -1.301  -0.028  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.134  -1.232   0.342  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.775  -0.087   1.039  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.775   1.018   1.315  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.751   1.112   0.198  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.769   2.201   0.506  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.426   1.330  -1.112  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.960  -0.196   0.260  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.748  -0.100  -0.559  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.508  -0.178  -0.039  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.380  -0.060  -0.977  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.583   0.179  -2.422  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.098  -0.161  -0.545  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.031  -0.017  -1.596  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.832  -0.241  -0.622  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.524  -0.180  -1.216  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.349   0.155  -2.643  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.485  -0.405  -0.400  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.137  -0.373  -0.856  1.00  0.00           C  
HETATM   21  C21 UNL     1      -0.864  -0.625   0.007  1.00  0.00           C  
HETATM   22  C22 UNL     1      -2.258  -0.611  -0.357  1.00  0.00           C  
HETATM   23  C23 UNL     1      -3.175  -0.885   0.555  1.00  0.00           C  
HETATM   24  C24 UNL     1      -2.701  -1.198   1.920  1.00  0.00           C  
HETATM   25  C25 UNL     1      -4.600  -0.864   0.219  1.00  0.00           C  
HETATM   26  C26 UNL     1      -5.548  -1.135   1.092  1.00  0.00           C  
HETATM   27  C27 UNL     1      -6.955  -1.103   0.748  1.00  0.00           C  
HETATM   28  C28 UNL     1      -7.910  -1.373   1.555  1.00  0.00           C  
HETATM   29  C29 UNL     1      -7.617  -1.765   2.977  1.00  0.00           C  
HETATM   30  C30 UNL     1      -9.373  -1.332   1.165  1.00  0.00           C  
HETATM   31  C31 UNL     1      -9.559  -0.912  -0.240  1.00  0.00           C  
HETATM   32  C32 UNL     1     -10.447   0.074  -0.266  1.00  0.00           C  
HETATM   33  C33 UNL     1     -11.018   0.877  -1.398  1.00  0.00           C  
HETATM   34  C34 UNL     1     -10.146   0.813  -2.614  1.00  0.00           C  
HETATM   35  C35 UNL     1     -12.398   0.393  -1.783  1.00  0.00           C  
HETATM   36  C36 UNL     1     -11.154   2.322  -0.945  1.00  0.00           C  
HETATM   37  C37 UNL     1     -10.291   2.592   0.262  1.00  0.00           C  
HETATM   38  C38 UNL     1     -10.707   1.796   1.485  1.00  0.00           C  
HETATM   39  C39 UNL     1     -10.846   0.314   1.118  1.00  0.00           C  
HETATM   40  C40 UNL     1     -12.275  -0.179   1.352  1.00  0.00           C  
HETATM   41  O1  UNL     1     -10.047  -0.447   1.939  1.00  0.00           O  
HETATM   42  H1  UNL     1      10.274  -2.648  -0.679  1.00  0.00           H  
HETATM   43  H2  UNL     1      11.802  -3.431  -0.190  1.00  0.00           H  
HETATM   44  H3  UNL     1      11.666  -2.545  -1.800  1.00  0.00           H  
HETATM   45  H4  UNL     1      13.774  -2.098   0.125  1.00  0.00           H  
HETATM   46  H5  UNL     1      14.164  -0.445   2.012  1.00  0.00           H  
HETATM   47  H6  UNL     1      14.578   0.312   0.390  1.00  0.00           H  
HETATM   48  H7  UNL     1      13.221   2.014   1.438  1.00  0.00           H  
HETATM   49  H8  UNL     1      12.221   0.789   2.255  1.00  0.00           H  
HETATM   50  H9  UNL     1      11.234   3.187   0.714  1.00  0.00           H  
HETATM   51  H10 UNL     1      10.067   2.298  -0.370  1.00  0.00           H  
HETATM   52  H11 UNL     1      10.091   1.928   1.371  1.00  0.00           H  
HETATM   53  H12 UNL     1      13.359   0.696  -1.174  1.00  0.00           H  
HETATM   54  H13 UNL     1      12.740   2.406  -1.165  1.00  0.00           H  
HETATM   55  H14 UNL     1      11.748   1.132  -1.956  1.00  0.00           H  
HETATM   56  H15 UNL     1      10.664  -0.267   1.356  1.00  0.00           H  
HETATM   57  H16 UNL     1       9.839   0.030  -1.625  1.00  0.00           H  
HETATM   58  H17 UNL     1       8.427  -0.315   1.004  1.00  0.00           H  
HETATM   59  H18 UNL     1       7.941  -0.705  -2.949  1.00  0.00           H  
HETATM   60  H19 UNL     1       8.324   1.031  -2.509  1.00  0.00           H  
HETATM   61  H20 UNL     1       6.652   0.599  -2.900  1.00  0.00           H  
HETATM   62  H21 UNL     1       6.028  -0.326   0.482  1.00  0.00           H  
HETATM   63  H22 UNL     1       4.516   0.091  -2.301  1.00  0.00           H  
HETATM   64  H23 UNL     1       4.035  -0.408   0.347  1.00  0.00           H  
HETATM   65  H24 UNL     1       1.322   0.229  -2.996  1.00  0.00           H  
HETATM   66  H25 UNL     1       2.962  -0.568  -3.224  1.00  0.00           H  
HETATM   67  H26 UNL     1       2.784   1.186  -2.826  1.00  0.00           H  
HETATM   68  H27 UNL     1       1.740  -0.618   0.641  1.00  0.00           H  
HETATM   69  H28 UNL     1      -0.148  -0.159  -1.857  1.00  0.00           H  
HETATM   70  H29 UNL     1      -0.528  -0.851   1.037  1.00  0.00           H  
HETATM   71  H30 UNL     1      -2.555  -0.379  -1.356  1.00  0.00           H  
HETATM   72  H31 UNL     1      -3.464  -1.304   2.688  1.00  0.00           H  
HETATM   73  H32 UNL     1      -2.010  -0.389   2.272  1.00  0.00           H  
HETATM   74  H33 UNL     1      -2.118  -2.153   1.937  1.00  0.00           H  
HETATM   75  H34 UNL     1      -4.945  -0.621  -0.776  1.00  0.00           H  
HETATM   76  H35 UNL     1      -5.303  -1.386   2.094  1.00  0.00           H  
HETATM   77  H36 UNL     1      -7.218  -0.828  -0.289  1.00  0.00           H  
HETATM   78  H37 UNL     1      -6.755  -2.488   2.952  1.00  0.00           H  
HETATM   79  H38 UNL     1      -8.518  -2.324   3.347  1.00  0.00           H  
HETATM   80  H39 UNL     1      -7.352  -0.916   3.612  1.00  0.00           H  
HETATM   81  H40 UNL     1      -9.736  -2.391   1.271  1.00  0.00           H  
HETATM   82  H41 UNL     1      -9.045  -1.342  -1.130  1.00  0.00           H  
HETATM   83  H42 UNL     1      -9.433  -0.057  -2.602  1.00  0.00           H  
HETATM   84  H43 UNL     1     -10.788   0.726  -3.508  1.00  0.00           H  
HETATM   85  H44 UNL     1      -9.592   1.784  -2.689  1.00  0.00           H  
HETATM   86  H45 UNL     1     -13.198   1.055  -1.338  1.00  0.00           H  
HETATM   87  H46 UNL     1     -12.504   0.549  -2.902  1.00  0.00           H  
HETATM   88  H47 UNL     1     -12.586  -0.647  -1.518  1.00  0.00           H  
HETATM   89  H48 UNL     1     -12.174   2.620  -0.718  1.00  0.00           H  
HETATM   90  H49 UNL     1     -10.774   2.957  -1.752  1.00  0.00           H  
HETATM   91  H50 UNL     1     -10.390   3.664   0.530  1.00  0.00           H  
HETATM   92  H51 UNL     1      -9.192   2.427   0.051  1.00  0.00           H  
HETATM   93  H52 UNL     1      -9.931   1.976   2.248  1.00  0.00           H  
HETATM   94  H53 UNL     1     -11.692   2.150   1.831  1.00  0.00           H  
HETATM   95  H54 UNL     1     -12.466  -0.193   2.479  1.00  0.00           H  
HETATM   96  H55 UNL     1     -12.999   0.525   0.931  1.00  0.00           H  
HETATM   97  H56 UNL     1     -12.372  -1.238   1.069  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    3    9
CONECT    3    4   45
CONECT    4    5   46   47
CONECT    5    6   48   49
CONECT    6    7    8    9
CONECT    7   50   51   52
CONECT    8   53   54   55
CONECT    9   10   56
CONECT   10   11   11   57
CONECT   11   12   58
CONECT   12   13   14   14
CONECT   13   59   60   61
CONECT   14   15   62
CONECT   15   16   16   63
CONECT   16   17   64
CONECT   17   18   19   19
CONECT   18   65   66   67
CONECT   19   20   68
CONECT   20   21   21   69
CONECT   21   22   70
CONECT   22   23   23   71
CONECT   23   24   25
CONECT   24   72   73   74
CONECT   25   26   26   75
CONECT   26   27   76
CONECT   27   28   28   77
CONECT   28   29   30
CONECT   29   78   79   80
CONECT   30   31   41   81
CONECT   31   32   32   82
CONECT   32   33   39
CONECT   33   34   35   36
CONECT   34   83   84   85
CONECT   35   86   87   88
CONECT   36   37   89   90
CONECT   37   38   91   92
CONECT   38   39   93   94
CONECT   39   40   41
CONECT   40   95   96   97
END

HMDB0036917
     RDKit          3D
Flavochrome
 97 99  0  0  0  0  0  0  0  0999 V2000
   11.3732   -2.5335   -0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8667   -1.3008   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1343   -1.2316    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7750   -0.0874    1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7751    1.0182    1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7510    1.1121    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7689    2.2006    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4265    1.3300   -1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9600   -0.1961    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477   -0.0998   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5078   -0.1780   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3803   -0.0601   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5832    0.1791   -2.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0977   -0.1608   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313   -0.0166   -1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316   -0.2415   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235   -0.1798   -1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494    0.1554   -2.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853   -0.4050   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369   -0.3732   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643   -0.6249    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -0.6114   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -0.8854    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009   -1.1977    1.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6001   -0.8644    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5481   -1.1350    1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9552   -1.1028    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9104   -1.3733    1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6173   -1.7648    2.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3735   -1.3320    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5591   -0.9123   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4473    0.0741   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0178    0.8766   -1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1461    0.8134   -2.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3975    0.3934   -1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1543    2.3218   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2910    2.5918    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7072    1.7957    1.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8456    0.3142    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2753   -0.1789    1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0469   -0.4474    1.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2740   -2.6481   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8021   -3.4315   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6656   -2.5448   -1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7742   -2.0979    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1637   -0.4450    2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5780    0.3119    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2210    2.0135    1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2212    0.7891    2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2343    3.1869    0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0667    2.2980   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0905    1.9279    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3585    0.6964   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7404    2.4057   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7478    1.1323   -1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6644   -0.2673    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8394    0.0304   -1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4274   -0.3155    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9412   -0.7050   -2.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3237    1.0313   -2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6518    0.5985   -2.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0280   -0.3258    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    0.0914   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   -0.4080    0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221    0.2289   -2.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -0.5683   -3.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835    1.1855   -2.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395   -0.6185    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483   -0.1589   -1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -0.8514    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547   -0.3794   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4638   -1.3043    2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0105   -0.3895    2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -2.1531    1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452   -0.6205   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3030   -1.3864    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2176   -0.8278   -0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7549   -2.4880    2.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5184   -2.3239    3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3521   -0.9164    3.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7365   -2.3913    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0451   -1.3421   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4327   -0.0572   -2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7882    0.7264   -3.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5919    1.7844   -2.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1977    1.0549   -1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5042    0.5495   -2.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5860   -0.6472   -1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1744    2.6203   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7738    2.9574   -1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3896    3.6635    0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1920    2.4271    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9308    1.9765    2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6921    2.1495    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4656   -0.1935    2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9992    0.5254    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3718   -1.2382    1.0693 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
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
  9  2  1  0
 41 30  1  0
 39 32  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 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
 10 57  1  0
 11 58  1  0
 13 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  0
 15 63  1  0
 16 64  1  0
 18 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 20 69  1  0
 21 70  1  0
 22 71  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 26 76  1  0
 27 77  1  0
 29 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 31 82  1  0
 34 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  0
 36 90  1  0
 37 91  1  0
 37 92  1  0
 38 93  1  0
 38 94  1  0
 40 95  1  0
 40 96  1  0
 40 97  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,8-Epoxy-5,8-dihydro-b,e-carotene	HMDB

Chemical Formula

C₄₀H₅₆O

Average Molecular Weight

552.872

Monoisotopic Molecular Weight

552.433116414

IUPAC Name

4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohex-2-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,5,6,7,7a-hexahydro-1-benzofuran

Traditional Name

4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohex-2-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran

CAS Registry Number

473-05-2

SMILES

C\C(\C=C\C=C(/C)\C=C\C1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1

InChI Identifier

InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-25,29,35-36H,15-16,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+

InChI Key

QWVMSYBGKWZIIE-FZKBJVJCSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Benzofuran
Dihydrofuran
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036917)
Cell membrane (HMDB: HMDB0036917)

Cellular substructure

Extracellular (HMDB: HMDB0036917)
Membrane (HMDB: HMDB0036917)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036917)

Source

Endogenous

Endogenous (HMDB: HMDB0036917)

Animal

Animal (HMDB: HMDB0036917)

Plant

Cucurbitaceae (HMDB: HMDB0036917)

Exogenous

Food

Food (HMDB: HMDB0036917)

Gourd

Bitter gourd (FooDB: FOOD00115)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036917)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036917)

Cellular process

Cell signaling (HMDB: HMDB0036917)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036917)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036917)

Nutrient

Nutrient (HMDB: HMDB0036917)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036917)

Emulsifier (HMDB: HMDB0036917)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	189 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.1e-11 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00027 g/L	ALOGPS
logP	9.83	ALOGPS
logP	10.42	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	190.48 m³·mol⁻¹	ChemAxon
Polarizability	71.32 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	242.746	31661259
DarkChem	[M-H]-	239.429	31661259
DeepCCS	[M+H]+	255.857	30932474
DeepCCS	[M-H]-	253.962	30932474
DeepCCS	[M-2H]-	287.203	30932474
DeepCCS	[M+Na]+	261.514	30932474
AllCCS	[M+H]+	254.2	32859911
AllCCS	[M+H-H2O]+	252.5	32859911
AllCCS	[M+NH4]+	255.8	32859911
AllCCS	[M+Na]+	256.3	32859911
AllCCS	[M-H]-	227.4	32859911
AllCCS	[M+Na-2H]-	230.6	32859911
AllCCS	[M+HCOO]-	234.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flavochrome	C\C(\C=C\C=C(/C)\C=C\C1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1	5263.3	Standard polar	33892256
Flavochrome	C\C(\C=C\C=C(/C)\C=C\C1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1	4304.6	Standard non polar	33892256
Flavochrome	C\C(\C=C\C=C(/C)\C=C\C1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1	4146.5	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 - Flavochrome GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1400290000-026eb1800b75e30c36b7	2017-09-01	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 - Flavochrome 10V, Positive-QTOF	splash10-0udi-0543490000-d0c538980c54dcdd22ee	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavochrome 20V, Positive-QTOF	splash10-00lj-0769500000-f7f57f1bca36551f771a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavochrome 40V, Positive-QTOF	splash10-00kr-3659820000-467dd0974c1a4318d5a9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavochrome 10V, Negative-QTOF	splash10-0udi-0000090000-69f1afbbc8dfb0a8950d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavochrome 20V, Negative-QTOF	splash10-0udi-0401090000-bca4aa110194e073d6da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavochrome 40V, Negative-QTOF	splash10-000i-0914480000-129ce696dcea0fd354a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavochrome 10V, Negative-QTOF	splash10-0udi-0100090000-ad2e2d5031c1903f6980	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavochrome 20V, Negative-QTOF	splash10-0udi-0323390000-6f93d174f741f0e2d6cd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavochrome 40V, Negative-QTOF	splash10-05dj-0549200000-dcbbef98c441f83e799a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavochrome 10V, Positive-QTOF	splash10-0i29-0464940000-4061dc002f24cbcb4a99	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavochrome 20V, Positive-QTOF	splash10-0079-2988640000-b0082231584fb9e7e24f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavochrome 40V, Positive-QTOF	splash10-01pk-0956000000-dc34a6f368a4febd1cfd	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015882

KNApSAcK ID

Not Available

Chemspider ID

4947327

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6443299

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1858111

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Flavochrome (HMDB0036917)

MOL for HMDB0036917 (Flavochrome)

3D MOL for HMDB0036917 (Flavochrome)

3D SDF for HMDB0036917 (Flavochrome)

3D-SDF for HMDB0036917 (Flavochrome)

PDB for HMDB0036917 (Flavochrome)

3D PDB for HMDB0036917 (Flavochrome)

SMILES for HMDB0036917 (Flavochrome)

INCHI for HMDB0036917 (Flavochrome)

Structure for HMDB0036917 (Flavochrome)

3D Structure for HMDB0036917 (Flavochrome)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra