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

2012-09-12 00:27:14 UTC

Update Date

2022-03-07 02:56:04 UTC

HMDB ID

HMDB0039094

Secondary Accession Numbers

HMDB39094

Metabolite Identification

Common Name

(15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene

Description

(15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They 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. Based on a literature review a small amount of articles have been published on (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene.

Structure

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


  Mrv0541 05061310502D          

 40 39  0  0  0  0            999 V2000
   13.6125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  2  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 18  1  0  0  0  0
 33  1  1  0  0  0  0
 33  2  1  0  0  0  0
 33 19  2  0  0  0  0
 34  3  1  0  0  0  0
 34  4  1  0  0  0  0
 34 20  2  0  0  0  0
 35  5  1  0  0  0  0
 35 21  2  0  0  0  0
 35 25  1  0  0  0  0
 36  6  1  0  0  0  0
 36 22  2  0  0  0  0
 36 26  1  0  0  0  0
 37  7  1  0  0  0  0
 37 23  1  0  0  0  0
 37 27  2  0  0  0  0
 38  8  1  0  0  0  0
 38 24  1  0  0  0  0
 38 28  2  0  0  0  0
 39  9  1  0  0  0  0
 39 29  2  0  0  0  0
 39 31  1  0  0  0  0
 40 10  1  0  0  0  0
 40 30  2  0  0  0  0
 40 32  1  0  0  0  0
M  END

HMDB0039094
     RDKit          3D
(15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene
102101  0  0  0  0  0  0  0  0999 V2000
   14.0916    0.7698   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2718   -0.3096   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8715   -1.6356   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0024   -0.0870   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1411   -1.1361    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9635   -1.4939   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1022   -0.3180   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472    0.4350    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8940    0.0910   -1.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0488    1.2498   -2.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388    0.8904   -3.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742   -0.1057   -2.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -1.4707   -1.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075    0.2398   -1.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819   -0.6763   -1.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -0.4678   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897    0.7175   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016    1.9653   -1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349    0.7239   -0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350   -0.3877    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -0.3050    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277   -1.4216    1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0410   -1.4440    1.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739   -2.6514    2.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045   -0.2575    1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213    0.2653    2.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0842    1.4817    2.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2667    1.5745    3.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7224    0.3928    4.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0562    2.8019    3.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4111    2.6600    2.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3729    2.1464    1.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0110    1.0531    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7785    0.3210    2.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9713    0.5457   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3862    0.5036   -0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3767   -0.0044   -2.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0321   -1.1025   -2.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0193   -1.6019   -4.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7844   -1.8360   -1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7945    1.2042   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4681    1.6419   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6732    0.4042   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9446   -1.8904    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3138   -2.4698   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9167   -1.6780   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5782    0.8845   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7151   -2.0939    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7722   -0.8176    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3014   -1.8961   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3519   -2.2805    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7024   -0.0643    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7636    1.4813    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3427    0.4307    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3532   -0.4334   -2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6353    2.0085   -2.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7084    1.7809   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2839    1.7920   -3.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1738    0.4023   -3.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3676   -1.7236   -2.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958   -2.2484   -2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4800   -1.5414   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    1.2207   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991   -1.6875   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825   -1.3409   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    2.5587   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    1.7750   -2.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    2.6801   -1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    1.6315   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067   -1.3267    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989    0.6429    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416   -2.3255    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -3.3009    1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2414   -2.4283    3.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163   -3.2227    2.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5214    0.5296    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8978   -0.5518    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763   -0.5260    3.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702    0.4276    3.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7357    2.3295    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8200   -0.5196    3.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9883    0.1676    5.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6811    0.6113    4.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5277    3.6020    2.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1276    3.2369    4.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1280    2.1083    3.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8318    3.7032    2.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8081    2.6870    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3450   -0.4938    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5778    0.9743    2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1687   -0.1632    2.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5838   -0.4991   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3797    1.2459   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0524   -0.1446   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7812    1.5465   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8315    0.5152   -3.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0034   -1.3663   -4.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8462   -2.7177   -4.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2215   -1.1607   -4.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3329   -2.7073   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1043   -2.1691   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5822   -1.1666   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  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  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 13 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 15 64  1  0
 16 65  1  0
 18 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 20 70  1  0
 21 71  1  0
 22 72  1  0
 24 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 29 81  1  0
 29 82  1  0
 29 83  1  0
 30 84  1  0
 30 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  0
 34 89  1  0
 34 90  1  0
 34 91  1  0
 35 92  1  0
 35 93  1  0
 36 94  1  0
 36 95  1  0
 37 96  1  0
 39 97  1  0
 39 98  1  0
 39 99  1  0
 40100  1  0
 40101  1  0
 40102  1  0
M  END


  Mrv0541 05061310502D          

 40 39  0  0  0  0            999 V2000
   13.6125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  2  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 18  1  0  0  0  0
 33  1  1  0  0  0  0
 33  2  1  0  0  0  0
 33 19  2  0  0  0  0
 34  3  1  0  0  0  0
 34  4  1  0  0  0  0
 34 20  2  0  0  0  0
 35  5  1  0  0  0  0
 35 21  2  0  0  0  0
 35 25  1  0  0  0  0
 36  6  1  0  0  0  0
 36 22  2  0  0  0  0
 36 26  1  0  0  0  0
 37  7  1  0  0  0  0
 37 23  1  0  0  0  0
 37 27  2  0  0  0  0
 38  8  1  0  0  0  0
 38 24  1  0  0  0  0
 38 28  2  0  0  0  0
 39  9  1  0  0  0  0
 39 29  2  0  0  0  0
 39 31  1  0  0  0  0
 40 10  1  0  0  0  0
 40 30  2  0  0  0  0
 40 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039094

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/C=C/C=C(/C)\C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15-,35-21-,36-22-,37-27+,38-28+,39-29+,40-30+

> <INCHI_KEY>
OVSVTCFNLSGAMM-VMQMSJBHSA-N

> <FORMULA>
C40H62

> <MOLECULAR_WEIGHT>
542.9203

> <EXACT_MASS>
542.485151984

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
73.29686614403616

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,10E,12Z,14Z,16E,18Z,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene

> <ALOGPS_LOGP>
9.56

> <JCHEM_LOGP>
13.017596789333332

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
194.4562

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E,10E,12Z,14Z,16E,18Z,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039094
     RDKit          3D
(15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene
102101  0  0  0  0  0  0  0  0999 V2000
   14.0916    0.7698   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2718   -0.3096   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8715   -1.6356   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0024   -0.0870   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1411   -1.1361    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9635   -1.4939   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1022   -0.3180   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472    0.4350    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8940    0.0910   -1.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0488    1.2498   -2.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388    0.8904   -3.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742   -0.1057   -2.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -1.4707   -1.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075    0.2398   -1.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819   -0.6763   -1.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -0.4678   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897    0.7175   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016    1.9653   -1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349    0.7239   -0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350   -0.3877    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -0.3050    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277   -1.4216    1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0410   -1.4440    1.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739   -2.6514    2.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045   -0.2575    1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213    0.2653    2.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0842    1.4817    2.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2667    1.5745    3.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7224    0.3928    4.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0562    2.8019    3.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4111    2.6600    2.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3729    2.1464    1.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0110    1.0531    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7785    0.3210    2.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9713    0.5457   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3862    0.5036   -0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3767   -0.0044   -2.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0321   -1.1025   -2.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0193   -1.6019   -4.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7844   -1.8360   -1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7945    1.2042   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4681    1.6419   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6732    0.4042   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9446   -1.8904    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3138   -2.4698   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9167   -1.6780   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5782    0.8845   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7151   -2.0939    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7722   -0.8176    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3014   -1.8961   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3519   -2.2805    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7024   -0.0643    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7636    1.4813    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3427    0.4307    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3532   -0.4334   -2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6353    2.0085   -2.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7084    1.7809   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2839    1.7920   -3.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1738    0.4023   -3.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3676   -1.7236   -2.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958   -2.2484   -2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4800   -1.5414   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    1.2207   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991   -1.6875   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825   -1.3409   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    2.5587   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    1.7750   -2.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    2.6801   -1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    1.6315   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067   -1.3267    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989    0.6429    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416   -2.3255    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -3.3009    1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2414   -2.4283    3.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163   -3.2227    2.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5214    0.5296    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8978   -0.5518    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763   -0.5260    3.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702    0.4276    3.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7357    2.3295    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8200   -0.5196    3.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9883    0.1676    5.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6811    0.6113    4.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5277    3.6020    2.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1276    3.2369    4.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1280    2.1083    3.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8318    3.7032    2.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8081    2.6870    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3450   -0.4938    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5778    0.9743    2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1687   -0.1632    2.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5838   -0.4991   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3797    1.2459   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0524   -0.1446   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7812    1.5465   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8315    0.5152   -3.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0034   -1.3663   -4.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8462   -2.7177   -4.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2215   -1.1607   -4.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3329   -2.7073   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1043   -2.1691   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5822   -1.1666   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  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  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 13 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 15 64  1  0
 16 65  1  0
 18 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 20 70  1  0
 21 71  1  0
 22 72  1  0
 24 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 29 81  1  0
 29 82  1  0
 29 83  1  0
 30 84  1  0
 30 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  0
 34 89  1  0
 34 90  1  0
 34 91  1  0
 35 92  1  0
 35 93  1  0
 36 94  1  0
 36 95  1  0
 37 96  1  0
 39 97  1  0
 39 98  1  0
 39 99  1  0
 40100  1  0
 40101  1  0
 40102  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      25.410   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.410   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.010  -6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.010  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.550  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.790  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.170   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.470   1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.330   1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.930  -4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.090   1.334   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.710  -1.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.100   2.667   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.240   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.790   1.334   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.550   1.334   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.480   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.860   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.170  -1.334   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.640   2.667   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.240  -5.335   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.780   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.020   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.400   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1   33                                                            
CONECT    2   33                                                            
CONECT    3   34                                                            
CONECT    4   34                                                            
CONECT    5   35                                                            
CONECT    6   36                                                            
CONECT    7   37                                                            
CONECT    8   38                                                            
CONECT    9   39                                                            
CONECT   10   40                                                            
CONECT   11   12   21                                                       
CONECT   12   11   22                                                       
CONECT   13   19   23                                                       
CONECT   14   20   24                                                       
CONECT   15   25   29                                                       
CONECT   16   26   30                                                       
CONECT   17   27   31                                                       
CONECT   18   28   32                                                       
CONECT   19   13   33                                                       
CONECT   20   14   34                                                       
CONECT   21   11   35                                                       
CONECT   22   12   36                                                       
CONECT   23   13   37                                                       
CONECT   24   14   38                                                       
CONECT   25   15   35                                                       
CONECT   26   16   36                                                       
CONECT   27   17   37                                                       
CONECT   28   18   38                                                       
CONECT   29   15   39                                                       
CONECT   30   16   40                                                       
CONECT   31   17   39                                                       
CONECT   32   18   40                                                       
CONECT   33    1    2   19                                                  
CONECT   34    3    4   20                                                  
CONECT   35    5   21   25                                                  
CONECT   36    6   22   26                                                  
CONECT   37    7   23   27                                                  
CONECT   38    8   24   28                                                  
CONECT   39    9   29   31                                                  
CONECT   40   10   30   32                                                  
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

COMPND    HMDB0039094
HETATM    1  C1  UNL     1      14.092   0.770  -1.003  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.272  -0.310  -0.415  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.872  -1.636  -0.145  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.002  -0.087  -0.135  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.141  -1.136   0.456  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.964  -1.494  -0.429  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.102  -0.318  -0.694  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.447   0.435   0.397  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.894   0.091  -1.948  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.049   1.250  -2.228  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.839   0.890  -3.037  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.974  -0.106  -2.320  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.419  -1.471  -1.977  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.708   0.240  -1.987  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.882  -0.676  -1.312  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.659  -0.468  -0.940  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.890   0.717  -1.131  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.302   1.965  -1.819  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.635   0.724  -0.643  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.035  -0.388   0.052  1.00  0.00           C  
HETATM   21  C21 UNL     1      -1.227  -0.305   0.521  1.00  0.00           C  
HETATM   22  C22 UNL     1      -1.828  -1.422   1.219  1.00  0.00           C  
HETATM   23  C23 UNL     1      -3.041  -1.444   1.721  1.00  0.00           C  
HETATM   24  C24 UNL     1      -3.574  -2.651   2.430  1.00  0.00           C  
HETATM   25  C25 UNL     1      -3.904  -0.257   1.561  1.00  0.00           C  
HETATM   26  C26 UNL     1      -4.221   0.265   2.968  1.00  0.00           C  
HETATM   27  C27 UNL     1      -5.084   1.482   2.895  1.00  0.00           C  
HETATM   28  C28 UNL     1      -6.267   1.575   3.495  1.00  0.00           C  
HETATM   29  C29 UNL     1      -6.722   0.393   4.269  1.00  0.00           C  
HETATM   30  C30 UNL     1      -7.056   2.802   3.388  1.00  0.00           C  
HETATM   31  C31 UNL     1      -8.411   2.660   2.770  1.00  0.00           C  
HETATM   32  C32 UNL     1      -8.373   2.146   1.388  1.00  0.00           C  
HETATM   33  C33 UNL     1      -9.011   1.053   1.061  1.00  0.00           C  
HETATM   34  C34 UNL     1      -9.778   0.321   2.079  1.00  0.00           C  
HETATM   35  C35 UNL     1      -8.971   0.546  -0.335  1.00  0.00           C  
HETATM   36  C36 UNL     1     -10.386   0.504  -0.874  1.00  0.00           C  
HETATM   37  C37 UNL     1     -10.377  -0.004  -2.278  1.00  0.00           C  
HETATM   38  C38 UNL     1     -11.032  -1.102  -2.609  1.00  0.00           C  
HETATM   39  C39 UNL     1     -11.019  -1.602  -4.005  1.00  0.00           C  
HETATM   40  C40 UNL     1     -11.784  -1.836  -1.564  1.00  0.00           C  
HETATM   41  H1  UNL     1      14.794   1.204  -0.233  1.00  0.00           H  
HETATM   42  H2  UNL     1      13.468   1.642  -1.322  1.00  0.00           H  
HETATM   43  H3  UNL     1      14.673   0.404  -1.864  1.00  0.00           H  
HETATM   44  H4  UNL     1      13.945  -1.890   0.932  1.00  0.00           H  
HETATM   45  H5  UNL     1      13.314  -2.470  -0.628  1.00  0.00           H  
HETATM   46  H6  UNL     1      14.917  -1.678  -0.551  1.00  0.00           H  
HETATM   47  H7  UNL     1      11.578   0.884  -0.339  1.00  0.00           H  
HETATM   48  H8  UNL     1      11.715  -2.094   0.605  1.00  0.00           H  
HETATM   49  H9  UNL     1      10.772  -0.818   1.435  1.00  0.00           H  
HETATM   50  H10 UNL     1      10.301  -1.896  -1.404  1.00  0.00           H  
HETATM   51  H11 UNL     1       9.352  -2.280   0.052  1.00  0.00           H  
HETATM   52  H12 UNL     1       8.702  -0.064   1.359  1.00  0.00           H  
HETATM   53  H13 UNL     1       8.764   1.481   0.490  1.00  0.00           H  
HETATM   54  H14 UNL     1       7.343   0.431   0.222  1.00  0.00           H  
HETATM   55  H15 UNL     1       9.353  -0.433  -2.776  1.00  0.00           H  
HETATM   56  H16 UNL     1       8.635   2.008  -2.802  1.00  0.00           H  
HETATM   57  H17 UNL     1       7.708   1.781  -1.308  1.00  0.00           H  
HETATM   58  H18 UNL     1       6.284   1.792  -3.300  1.00  0.00           H  
HETATM   59  H19 UNL     1       7.174   0.402  -3.980  1.00  0.00           H  
HETATM   60  H20 UNL     1       7.368  -1.724  -2.501  1.00  0.00           H  
HETATM   61  H21 UNL     1       5.696  -2.248  -2.342  1.00  0.00           H  
HETATM   62  H22 UNL     1       6.480  -1.541  -0.874  1.00  0.00           H  
HETATM   63  H23 UNL     1       4.466   1.221  -2.285  1.00  0.00           H  
HETATM   64  H24 UNL     1       4.299  -1.688  -1.056  1.00  0.00           H  
HETATM   65  H25 UNL     1       2.182  -1.341  -0.413  1.00  0.00           H  
HETATM   66  H26 UNL     1       3.054   2.559  -1.310  1.00  0.00           H  
HETATM   67  H27 UNL     1       2.461   1.775  -2.897  1.00  0.00           H  
HETATM   68  H28 UNL     1       1.404   2.680  -1.850  1.00  0.00           H  
HETATM   69  H29 UNL     1       0.035   1.632  -0.784  1.00  0.00           H  
HETATM   70  H30 UNL     1       0.507  -1.327   0.250  1.00  0.00           H  
HETATM   71  H31 UNL     1      -1.699   0.643   0.322  1.00  0.00           H  
HETATM   72  H32 UNL     1      -1.242  -2.325   1.349  1.00  0.00           H  
HETATM   73  H33 UNL     1      -4.029  -3.301   1.646  1.00  0.00           H  
HETATM   74  H34 UNL     1      -4.241  -2.428   3.261  1.00  0.00           H  
HETATM   75  H35 UNL     1      -2.716  -3.223   2.841  1.00  0.00           H  
HETATM   76  H36 UNL     1      -3.521   0.530   0.920  1.00  0.00           H  
HETATM   77  H37 UNL     1      -4.898  -0.552   1.104  1.00  0.00           H  
HETATM   78  H38 UNL     1      -4.776  -0.526   3.496  1.00  0.00           H  
HETATM   79  H39 UNL     1      -3.270   0.428   3.468  1.00  0.00           H  
HETATM   80  H40 UNL     1      -4.736   2.330   2.327  1.00  0.00           H  
HETATM   81  H41 UNL     1      -6.820  -0.520   3.670  1.00  0.00           H  
HETATM   82  H42 UNL     1      -5.988   0.168   5.073  1.00  0.00           H  
HETATM   83  H43 UNL     1      -7.681   0.611   4.799  1.00  0.00           H  
HETATM   84  H44 UNL     1      -6.528   3.602   2.804  1.00  0.00           H  
HETATM   85  H45 UNL     1      -7.128   3.237   4.424  1.00  0.00           H  
HETATM   86  H46 UNL     1      -9.128   2.108   3.414  1.00  0.00           H  
HETATM   87  H47 UNL     1      -8.832   3.703   2.698  1.00  0.00           H  
HETATM   88  H48 UNL     1      -7.808   2.687   0.642  1.00  0.00           H  
HETATM   89  H49 UNL     1     -10.345  -0.494   1.589  1.00  0.00           H  
HETATM   90  H50 UNL     1     -10.578   0.974   2.540  1.00  0.00           H  
HETATM   91  H51 UNL     1      -9.169  -0.163   2.861  1.00  0.00           H  
HETATM   92  H52 UNL     1      -8.584  -0.499  -0.381  1.00  0.00           H  
HETATM   93  H53 UNL     1      -8.380   1.246  -0.943  1.00  0.00           H  
HETATM   94  H54 UNL     1     -11.052  -0.145  -0.275  1.00  0.00           H  
HETATM   95  H55 UNL     1     -10.781   1.547  -0.933  1.00  0.00           H  
HETATM   96  H56 UNL     1      -9.831   0.515  -3.067  1.00  0.00           H  
HETATM   97  H57 UNL     1     -12.003  -1.366  -4.492  1.00  0.00           H  
HETATM   98  H58 UNL     1     -10.846  -2.718  -4.033  1.00  0.00           H  
HETATM   99  H59 UNL     1     -10.221  -1.161  -4.617  1.00  0.00           H  
HETATM  100  H60 UNL     1     -12.333  -2.707  -1.989  1.00  0.00           H  
HETATM  101  H61 UNL     1     -11.104  -2.169  -0.744  1.00  0.00           H  
HETATM  102  H62 UNL     1     -12.582  -1.167  -1.144  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    4    4
CONECT    3   44   45   46
CONECT    4    5   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8    9    9
CONECT    8   52   53   54
CONECT    9   10   55
CONECT   10   11   56   57
CONECT   11   12   58   59
CONECT   12   13   14   14
CONECT   13   60   61   62
CONECT   14   15   63
CONECT   15   16   16   64
CONECT   16   17   65
CONECT   17   18   19   19
CONECT   18   66   67   68
CONECT   19   20   69
CONECT   20   21   21   70
CONECT   21   22   71
CONECT   22   23   23   72
CONECT   23   24   25
CONECT   24   73   74   75
CONECT   25   26   76   77
CONECT   26   27   78   79
CONECT   27   28   28   80
CONECT   28   29   30
CONECT   29   81   82   83
CONECT   30   31   84   85
CONECT   31   32   86   87
CONECT   32   33   33   88
CONECT   33   34   35
CONECT   34   89   90   91
CONECT   35   36   92   93
CONECT   36   37   94   95
CONECT   37   38   38   96
CONECT   38   39   40
CONECT   39   97   98   99
CONECT   40  100  101  102
END

HMDB0039094
     RDKit          3D
(15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene
102101  0  0  0  0  0  0  0  0999 V2000
   14.0916    0.7698   -1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2718   -0.3096   -0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8715   -1.6356   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0024   -0.0870   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1411   -1.1361    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9635   -1.4939   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1022   -0.3180   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472    0.4350    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8940    0.0910   -1.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0488    1.2498   -2.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388    0.8904   -3.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9742   -0.1057   -2.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -1.4707   -1.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075    0.2398   -1.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819   -0.6763   -1.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -0.4678   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8897    0.7175   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016    1.9653   -1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349    0.7239   -0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350   -0.3877    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -0.3050    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8277   -1.4216    1.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0410   -1.4440    1.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739   -2.6514    2.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045   -0.2575    1.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213    0.2653    2.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0842    1.4817    2.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2667    1.5745    3.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7224    0.3928    4.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0562    2.8019    3.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4111    2.6600    2.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3729    2.1464    1.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0110    1.0531    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7785    0.3210    2.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9713    0.5457   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3862    0.5036   -0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3767   -0.0044   -2.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0321   -1.1025   -2.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0193   -1.6019   -4.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7844   -1.8360   -1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7945    1.2042   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4681    1.6419   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6732    0.4042   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9446   -1.8904    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3138   -2.4698   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9167   -1.6780   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5782    0.8845   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7151   -2.0939    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7722   -0.8176    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3014   -1.8961   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3519   -2.2805    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7024   -0.0643    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7636    1.4813    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3427    0.4307    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3532   -0.4334   -2.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6353    2.0085   -2.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7084    1.7809   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2839    1.7920   -3.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1738    0.4023   -3.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3676   -1.7236   -2.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958   -2.2484   -2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4800   -1.5414   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    1.2207   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991   -1.6875   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825   -1.3409   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    2.5587   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    1.7750   -2.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    2.6801   -1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    1.6315   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067   -1.3267    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989    0.6429    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416   -2.3255    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -3.3009    1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2414   -2.4283    3.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163   -3.2227    2.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5214    0.5296    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8978   -0.5518    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763   -0.5260    3.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702    0.4276    3.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7357    2.3295    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8200   -0.5196    3.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9883    0.1676    5.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6811    0.6113    4.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5277    3.6020    2.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1276    3.2369    4.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1280    2.1083    3.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8318    3.7032    2.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8081    2.6870    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3450   -0.4938    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5778    0.9743    2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1687   -0.1632    2.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5838   -0.4991   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3797    1.2459   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0524   -0.1446   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7812    1.5465   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8315    0.5152   -3.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0034   -1.3663   -4.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8462   -2.7177   -4.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2215   -1.1607   -4.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3329   -2.7073   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1043   -2.1691   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5822   -1.1666   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  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  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 13 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 15 64  1  0
 16 65  1  0
 18 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 20 70  1  0
 21 71  1  0
 22 72  1  0
 24 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  0
 29 81  1  0
 29 82  1  0
 29 83  1  0
 30 84  1  0
 30 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  0
 34 89  1  0
 34 90  1  0
 34 91  1  0
 35 92  1  0
 35 93  1  0
 36 94  1  0
 36 95  1  0
 37 96  1  0
 39 97  1  0
 39 98  1  0
 39 99  1  0
 40100  1  0
 40101  1  0
 40102  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₆₂

Average Molecular Weight

542.9203

Monoisotopic Molecular Weight

542.485151984

IUPAC Name

(6E,10E,12Z,14Z,16E,18Z,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene

Traditional Name

(6E,10E,12Z,14Z,16E,18Z,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,22,26,30-decaene

CAS Registry Number

72746-34-0

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/C=C/C=C(/C)\C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C

InChI Identifier

InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15-,35-21-,36-22-,37-27+,38-28+,39-29+,40-30+

InChI Key

OVSVTCFNLSGAMM-VMQMSJBHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They 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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Carotenes

Alternative Parents

Substituents

Carotene
Branched unsaturated hydrocarbon
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Acyclic olefin
Hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039094)

Source

Endogenous

Endogenous (HMDB: HMDB0039094)

Plant

Plant (HMDB: HMDB0039094)

Animal

Animal (HMDB: HMDB0039094)

Exogenous

Food

Food (HMDB: HMDB0039094)

Vegetable

Fruit vegetable

Garden tomato (FooDB: FOOD00171)

Exogenous (HMDB: HMDB0039094)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039094)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039094)

Lipid metabolism pathway (HMDB: HMDB0039094)

Cellular process

Cell signaling (HMDB: HMDB0039094)

Biochemical process

Lipid transport (HMDB: HMDB0039094)

Role

Biological role

Energy source (HMDB: HMDB0039094)

Industrial application

Manufacturing industry

Material processing agent

Solid material processing agent

Protective agent

Antioxidant (HMDB: HMDB0039094)

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039094)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.7e-14 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	0.00036 g/L	ALOGPS
logP	9.56	ALOGPS
logP	13.02	ChemAxon
logS	-6.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	194.46 m³·mol⁻¹	ChemAxon
Polarizability	73.3 Å³	ChemAxon
Number of Rings	0	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
DarkChem	[M+H]+	238.401	31661259
DarkChem	[M-H]-	229.438	31661259
DeepCCS	[M+H]+	247.3	30932474
DeepCCS	[M-H]-	244.905	30932474
DeepCCS	[M-2H]-	278.022	30932474
DeepCCS	[M+Na]+	253.213	30932474
AllCCS	[M+H]+	242.6	32859911
AllCCS	[M+H-H2O]+	241.1	32859911
AllCCS	[M+NH4]+	244.0	32859911
AllCCS	[M+Na]+	244.4	32859911
AllCCS	[M-H]-	233.8	32859911
AllCCS	[M+Na-2H]-	236.3	32859911
AllCCS	[M+HCOO]-	239.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	4.95 minutes	32390414
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	4.76 minutes	32390414
Predicted by Siyang on May 30, 2022	45.4378 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.39 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	6170.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1347.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	534.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	802.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	387.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1743.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1400.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	130.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3993.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1458.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2051.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1538.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	904.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	303.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1209.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/C=C/C=C(/C)\C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C	4287.3	Standard polar	33892256
(15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/C=C/C=C(/C)\C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C	4046.5	Standard non polar	33892256
(15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/C=C/C=C(/C)\C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C	3880.9	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 - (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adr-6737950000-5bc097f55616a51c69f9	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 - (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene 10V, Positive-QTOF	splash10-0006-0232290000-40fbdad25d3a9f72f7c6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene 20V, Positive-QTOF	splash10-0k9f-1795610000-ee6f8f065adbed64eaf1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene 40V, Positive-QTOF	splash10-00ku-3598700000-4dc8949deb3be611e25b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene 10V, Negative-QTOF	splash10-0006-0000090000-df37ad38dbbff70a6621	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene 20V, Negative-QTOF	splash10-0006-0000090000-2dfd6018e8fd64f57460	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene 40V, Negative-QTOF	splash10-056r-1696680000-8973766effda26e10e0f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene 10V, Positive-QTOF	splash10-0006-2440790000-9fe59830abb813a3451f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene 20V, Positive-QTOF	splash10-0f89-2111920000-97631f9f62b37a12abf5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene 40V, Positive-QTOF	splash10-069a-1342900000-09728872dac5a380e48a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene 10V, Negative-QTOF	splash10-0006-0000090000-3f653aa7784c4801973f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene 20V, Negative-QTOF	splash10-0006-0140190000-50e2dd4ff360e6de7fc7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene 40V, Negative-QTOF	splash10-0adi-1502910000-2740ef4a93a3f6efd3a8	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

FDB018598

KNApSAcK ID

Not Available

Chemspider ID

30777319

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752548

PDB ID

Not Available

ChEBI ID

175991

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1874161

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 (15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene (HMDB0039094)

MOL for HMDB0039094 ((15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene)

3D MOL for HMDB0039094 ((15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene)

3D SDF for HMDB0039094 ((15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene)

3D-SDF for HMDB0039094 ((15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene)

PDB for HMDB0039094 ((15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene)

3D PDB for HMDB0039094 ((15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene)

SMILES for HMDB0039094 ((15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene)

INCHI for HMDB0039094 ((15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene)

Structure for HMDB0039094 ((15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene)

3D Structure for HMDB0039094 ((15Z,9'Z)-7,7',8,8',11,12-Hexahydrolycopene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra