Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:35:27 UTC

Update Date

2021-09-26 22:52:10 UTC

HMDB ID

HMDB0244431

Secondary Accession Numbers

None

Metabolite Identification

Common Name

y,y-Carotene, 7,7',8,8',11,12-hexahydro-, cis-(9CI)

Description

y,y-Carotene, 7,7',8,8',11,12-hexahydro-, cis-(9CI) 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 very few articles have been published on y,y-Carotene, 7,7',8,8',11,12-hexahydro-, cis-(9CI). This compound has been identified in human blood as reported by (PMID: 31557052 ). Y,y-carotene, 7,7',8,8',11,12-hexahydro-, cis-(9ci) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically y,y-Carotene, 7,7',8,8',11,12-hexahydro-, cis-(9CI) is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533005011519482D          

 40 39  0  0  0  0            999 V2000
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    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
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    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
    3.3000    1.4289    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
    2.0625    2.1434    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
    1.2375    0.7145    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
    0.0000    0.0000    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
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 21 19  1  4  0  0  0
 21 22  2  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 14 37  1  0  0  0  0
 10 38  1  0  0  0  0
  6 39  1  0  0  0  0
  2 40  1  0  0  0  0
M  END

HMDB0244431
     RDKit          3D
y,y-Carotene, 7,7',8,8',11,12-hexahydro-, cis-(9CI)
102101  0  0  0  0  0  0  0  0999 V2000
  -12.1670    3.6081   -3.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2013    4.1004   -2.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3868    5.4079   -1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1503    3.3508   -1.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1793    3.8129   -0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1137    3.0318    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7956    1.6196    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7182    0.6714   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7437    1.0253    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7298    1.7036    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3649    1.8185    0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7193    0.5393    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2972   -0.3208   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830    0.1545    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947   -1.1168    0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543   -1.5449    1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -2.8329    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -3.6564   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425   -3.3192    1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -2.6866    2.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577   -3.2221    2.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2151   -4.4914    2.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036   -5.0917    2.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630   -6.4487    2.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051   -4.5611    3.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5695   -4.3016    3.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4950   -3.2328    2.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582   -3.4009    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3743   -4.6660    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168   -2.1620    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2175   -1.9411   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4048   -0.7578   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3257    0.1330   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740   -0.1091    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5404    1.3193   -1.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3544    2.6401   -1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419    3.7256   -2.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8463    4.7263   -2.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2714    5.7594   -3.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    4.8671   -1.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7083    2.8226   -3.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4124    4.4756   -3.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0904    3.2431   -2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3779    5.2640   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3726    5.8486   -1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6042    6.1229   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0152    2.4067   -2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3788    4.8925   -0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1567    3.7699   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1164    3.1097    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4270    3.5809    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7637   -0.2762    0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7235    1.0844   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3008    0.3743   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6048   -0.0733    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5977    1.1231    2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0946    2.6780    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7273    2.4679    1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5078    2.3321   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4448   -0.5387   -1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0781    0.2023   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7021   -1.2224   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471    0.8226    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5089   -1.7374    0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549   -0.9524    2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760   -3.7018    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667   -4.6716   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116   -3.2112   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464   -4.3088    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442   -1.6972    2.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223   -2.6543    3.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992   -5.0347    1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852   -7.1351    2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940   -6.4199    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338   -6.7530    2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   -3.5725    4.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998   -5.2745    4.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921   -4.0380    4.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -5.2512    2.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081   -2.2647    2.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4376   -4.6278   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4045   -4.8073    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8117   -5.5533    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915   -2.2659   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499   -1.2843    0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4935   -2.8887   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8749   -1.9174    0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887   -0.5891   -2.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5772   -0.1601    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9838    0.6501    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6812   -1.0942    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7971    1.2724   -2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5818    1.3038   -2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2802    2.6598   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9898    2.7052   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6286    3.6934   -2.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4043    6.3992   -3.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6724    5.2795   -4.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0701    6.4149   -2.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4710    4.5030   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943    4.3658   -2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270    5.9581   -1.6091 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  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 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

  Mrv1533005011519482D          

 40 39  0  0  0  0            999 V2000
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    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
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    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
    3.3000    1.4289    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
    2.0625    2.1434    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
    1.2375    0.7145    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
    0.0000    0.0000    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
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 21 19  1  4  0  0  0
 21 22  2  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 14 37  1  0  0  0  0
 10 38  1  0  0  0  0
  6 39  1  0  0  0  0
  2 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244431

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C)C=CC=C(C)CCC=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

> <INCHI_KEY>
OVSVTCFNLSGAMM-UHFFFAOYSA-N

> <FORMULA>
C40H62

> <MOLECULAR_WEIGHT>
542.936

> <EXACT_MASS>
542.485151996

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
74.79979025841558

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
0.0

> <JCHEM_REFRACTIVITY>
194.45620000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phytofluene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244431
     RDKit          3D
y,y-Carotene, 7,7',8,8',11,12-hexahydro-, cis-(9CI)
102101  0  0  0  0  0  0  0  0999 V2000
  -12.1670    3.6081   -3.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2013    4.1004   -2.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3868    5.4079   -1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1503    3.3508   -1.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1793    3.8129   -0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1137    3.0318    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7956    1.6196    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7182    0.6714   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7437    1.0253    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7298    1.7036    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3649    1.8185    0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7193    0.5393    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2972   -0.3208   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830    0.1545    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947   -1.1168    0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543   -1.5449    1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -2.8329    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -3.6564   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425   -3.3192    1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -2.6866    2.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577   -3.2221    2.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2151   -4.4914    2.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036   -5.0917    2.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630   -6.4487    2.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051   -4.5611    3.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5695   -4.3016    3.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4950   -3.2328    2.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582   -3.4009    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3743   -4.6660    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168   -2.1620    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2175   -1.9411   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4048   -0.7578   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3257    0.1330   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740   -0.1091    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5404    1.3193   -1.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3544    2.6401   -1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419    3.7256   -2.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8463    4.7263   -2.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2714    5.7594   -3.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    4.8671   -1.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7083    2.8226   -3.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4124    4.4756   -3.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0904    3.2431   -2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3779    5.2640   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3726    5.8486   -1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6042    6.1229   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0152    2.4067   -2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3788    4.8925   -0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1567    3.7699   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1164    3.1097    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4270    3.5809    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7637   -0.2762    0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7235    1.0844   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3008    0.3743   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6048   -0.0733    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5977    1.1231    2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0946    2.6780    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7273    2.4679    1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5078    2.3321   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4448   -0.5387   -1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0781    0.2023   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7021   -1.2224   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471    0.8226    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5089   -1.7374    0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549   -0.9524    2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760   -3.7018    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667   -4.6716   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116   -3.2112   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464   -4.3088    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442   -1.6972    2.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223   -2.6543    3.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992   -5.0347    1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852   -7.1351    2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940   -6.4199    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338   -6.7530    2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   -3.5725    4.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998   -5.2745    4.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921   -4.0380    4.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -5.2512    2.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081   -2.2647    2.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4376   -4.6278   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4045   -4.8073    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8117   -5.5533    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915   -2.2659   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499   -1.2843    0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4935   -2.8887   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8749   -1.9174    0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887   -0.5891   -2.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5772   -0.1601    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9838    0.6501    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6812   -1.0942    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7971    1.2724   -2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5818    1.3038   -2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2802    2.6598   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9898    2.7052   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6286    3.6934   -2.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4043    6.3992   -3.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6724    5.2795   -4.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0701    6.4149   -2.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4710    4.5030   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943    4.3658   -2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270    5.9581   -1.6091 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  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 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                                 01-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-MAY-15         0                                  
HETATM    1  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.880  18.672   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.570  17.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.950  14.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.090   9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.470   6.668   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.790   9.336   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.410  12.003   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      30.030  14.670   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      34.650  17.338   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   39                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   38                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   37                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   14                                                            
CONECT   38   10                                                            
CONECT   39    6                                                            
CONECT   40    2                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

COMPND    HMDB0244431
HETATM    1  C1  UNL     1     -12.167   3.608  -3.232  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.201   4.100  -2.228  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.387   5.408  -1.558  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.150   3.351  -1.913  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.179   3.813  -0.927  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.114   3.032   0.361  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.796   1.620   0.246  1.00  0.00           C  
HETATM    8  C8  UNL     1      -9.718   0.671  -0.503  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.744   1.025   0.776  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.730   1.704   1.569  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.365   1.819   0.934  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.719   0.539   0.614  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.297  -0.321  -0.453  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.583   0.155   1.199  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.995  -1.117   0.846  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.854  -1.545   1.399  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.347  -2.833   0.983  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.102  -3.656  -0.032  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.243  -3.319   1.459  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.615  -2.687   2.431  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.758  -3.222   2.902  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.215  -4.491   2.461  1.00  0.00           C  
HETATM   23  C23 UNL     1       3.304  -5.092   2.852  1.00  0.00           C  
HETATM   24  C24 UNL     1       3.663  -6.449   2.290  1.00  0.00           C  
HETATM   25  C25 UNL     1       4.205  -4.561   3.871  1.00  0.00           C  
HETATM   26  C26 UNL     1       5.570  -4.302   3.284  1.00  0.00           C  
HETATM   27  C27 UNL     1       5.495  -3.233   2.275  1.00  0.00           C  
HETATM   28  C28 UNL     1       5.858  -3.401   1.038  1.00  0.00           C  
HETATM   29  C29 UNL     1       6.374  -4.666   0.495  1.00  0.00           C  
HETATM   30  C30 UNL     1       5.817  -2.162   0.155  1.00  0.00           C  
HETATM   31  C31 UNL     1       7.218  -1.941  -0.392  1.00  0.00           C  
HETATM   32  C32 UNL     1       7.405  -0.758  -1.216  1.00  0.00           C  
HETATM   33  C33 UNL     1       8.326   0.133  -0.917  1.00  0.00           C  
HETATM   34  C34 UNL     1       9.174  -0.109   0.301  1.00  0.00           C  
HETATM   35  C35 UNL     1       8.540   1.319  -1.763  1.00  0.00           C  
HETATM   36  C36 UNL     1       8.354   2.640  -1.041  1.00  0.00           C  
HETATM   37  C37 UNL     1       8.642   3.726  -2.008  1.00  0.00           C  
HETATM   38  C38 UNL     1       7.846   4.726  -2.329  1.00  0.00           C  
HETATM   39  C39 UNL     1       8.271   5.759  -3.333  1.00  0.00           C  
HETATM   40  C40 UNL     1       6.518   4.867  -1.693  1.00  0.00           C  
HETATM   41  H1  UNL     1     -11.708   2.823  -3.866  1.00  0.00           H  
HETATM   42  H2  UNL     1     -12.412   4.476  -3.905  1.00  0.00           H  
HETATM   43  H3  UNL     1     -13.090   3.243  -2.744  1.00  0.00           H  
HETATM   44  H4  UNL     1     -11.378   5.264  -0.458  1.00  0.00           H  
HETATM   45  H5  UNL     1     -12.373   5.849  -1.880  1.00  0.00           H  
HETATM   46  H6  UNL     1     -10.604   6.123  -1.838  1.00  0.00           H  
HETATM   47  H7  UNL     1     -10.015   2.407  -2.407  1.00  0.00           H  
HETATM   48  H8  UNL     1      -9.379   4.892  -0.705  1.00  0.00           H  
HETATM   49  H9  UNL     1      -8.157   3.770  -1.389  1.00  0.00           H  
HETATM   50  H10 UNL     1     -10.116   3.110   0.892  1.00  0.00           H  
HETATM   51  H11 UNL     1      -8.427   3.581   1.024  1.00  0.00           H  
HETATM   52  H12 UNL     1      -9.764  -0.276   0.120  1.00  0.00           H  
HETATM   53  H13 UNL     1     -10.723   1.084  -0.609  1.00  0.00           H  
HETATM   54  H14 UNL     1      -9.301   0.374  -1.453  1.00  0.00           H  
HETATM   55  H15 UNL     1      -7.605  -0.073   0.659  1.00  0.00           H  
HETATM   56  H16 UNL     1      -6.598   1.123   2.567  1.00  0.00           H  
HETATM   57  H17 UNL     1      -7.095   2.678   1.925  1.00  0.00           H  
HETATM   58  H18 UNL     1      -4.727   2.468   1.583  1.00  0.00           H  
HETATM   59  H19 UNL     1      -5.508   2.332  -0.071  1.00  0.00           H  
HETATM   60  H20 UNL     1      -4.445  -0.539  -1.155  1.00  0.00           H  
HETATM   61  H21 UNL     1      -6.078   0.202  -1.034  1.00  0.00           H  
HETATM   62  H22 UNL     1      -5.702  -1.222  -0.007  1.00  0.00           H  
HETATM   63  H23 UNL     1      -3.147   0.823   1.924  1.00  0.00           H  
HETATM   64  H24 UNL     1      -3.509  -1.737   0.109  1.00  0.00           H  
HETATM   65  H25 UNL     1      -1.355  -0.952   2.109  1.00  0.00           H  
HETATM   66  H26 UNL     1      -3.176  -3.702   0.221  1.00  0.00           H  
HETATM   67  H27 UNL     1      -1.667  -4.672  -0.042  1.00  0.00           H  
HETATM   68  H28 UNL     1      -1.912  -3.211  -1.025  1.00  0.00           H  
HETATM   69  H29 UNL     1       0.046  -4.309   1.070  1.00  0.00           H  
HETATM   70  H30 UNL     1       0.344  -1.697   2.830  1.00  0.00           H  
HETATM   71  H31 UNL     1       2.322  -2.654   3.629  1.00  0.00           H  
HETATM   72  H32 UNL     1       1.599  -5.035   1.706  1.00  0.00           H  
HETATM   73  H33 UNL     1       2.885  -7.135   2.733  1.00  0.00           H  
HETATM   74  H34 UNL     1       3.594  -6.420   1.195  1.00  0.00           H  
HETATM   75  H35 UNL     1       4.634  -6.753   2.698  1.00  0.00           H  
HETATM   76  H36 UNL     1       3.865  -3.572   4.271  1.00  0.00           H  
HETATM   77  H37 UNL     1       4.300  -5.274   4.750  1.00  0.00           H  
HETATM   78  H38 UNL     1       6.292  -4.038   4.114  1.00  0.00           H  
HETATM   79  H39 UNL     1       5.993  -5.251   2.846  1.00  0.00           H  
HETATM   80  H40 UNL     1       5.108  -2.265   2.645  1.00  0.00           H  
HETATM   81  H41 UNL     1       6.438  -4.628  -0.628  1.00  0.00           H  
HETATM   82  H42 UNL     1       7.404  -4.807   0.929  1.00  0.00           H  
HETATM   83  H43 UNL     1       5.812  -5.553   0.734  1.00  0.00           H  
HETATM   84  H44 UNL     1       5.091  -2.266  -0.666  1.00  0.00           H  
HETATM   85  H45 UNL     1       5.550  -1.284   0.755  1.00  0.00           H  
HETATM   86  H46 UNL     1       7.494  -2.889  -0.931  1.00  0.00           H  
HETATM   87  H47 UNL     1       7.875  -1.917   0.501  1.00  0.00           H  
HETATM   88  H48 UNL     1       6.789  -0.589  -2.093  1.00  0.00           H  
HETATM   89  H49 UNL     1       8.577  -0.160   1.230  1.00  0.00           H  
HETATM   90  H50 UNL     1       9.984   0.650   0.379  1.00  0.00           H  
HETATM   91  H51 UNL     1       9.681  -1.094   0.171  1.00  0.00           H  
HETATM   92  H52 UNL     1       7.797   1.272  -2.606  1.00  0.00           H  
HETATM   93  H53 UNL     1       9.582   1.304  -2.186  1.00  0.00           H  
HETATM   94  H54 UNL     1       7.280   2.660  -0.735  1.00  0.00           H  
HETATM   95  H55 UNL     1       8.990   2.705  -0.148  1.00  0.00           H  
HETATM   96  H56 UNL     1       9.629   3.693  -2.514  1.00  0.00           H  
HETATM   97  H57 UNL     1       7.404   6.399  -3.575  1.00  0.00           H  
HETATM   98  H58 UNL     1       8.672   5.279  -4.247  1.00  0.00           H  
HETATM   99  H59 UNL     1       9.070   6.415  -2.945  1.00  0.00           H  
HETATM  100  H60 UNL     1       6.471   4.503  -0.651  1.00  0.00           H  
HETATM  101  H61 UNL     1       5.694   4.366  -2.271  1.00  0.00           H  
HETATM  102  H62 UNL     1       6.227   5.958  -1.609  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

HMDB0244431
     RDKit          3D
y,y-Carotene, 7,7',8,8',11,12-hexahydro-, cis-(9CI)
102101  0  0  0  0  0  0  0  0999 V2000
  -12.1670    3.6081   -3.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2013    4.1004   -2.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3868    5.4079   -1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1503    3.3508   -1.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1793    3.8129   -0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1137    3.0318    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7956    1.6196    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7182    0.6714   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7437    1.0253    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7298    1.7036    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3649    1.8185    0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7193    0.5393    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2972   -0.3208   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830    0.1545    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947   -1.1168    0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543   -1.5449    1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -2.8329    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -3.6564   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425   -3.3192    1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -2.6866    2.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577   -3.2221    2.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2151   -4.4914    2.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036   -5.0917    2.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630   -6.4487    2.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2051   -4.5611    3.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5695   -4.3016    3.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4950   -3.2328    2.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582   -3.4009    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3743   -4.6660    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168   -2.1620    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2175   -1.9411   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4048   -0.7578   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3257    0.1330   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740   -0.1091    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5404    1.3193   -1.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3544    2.6401   -1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419    3.7256   -2.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8463    4.7263   -2.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2714    5.7594   -3.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    4.8671   -1.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7083    2.8226   -3.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4124    4.4756   -3.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0904    3.2431   -2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3779    5.2640   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3726    5.8486   -1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6042    6.1229   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0152    2.4067   -2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3788    4.8925   -0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1567    3.7699   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1164    3.1097    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4270    3.5809    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7637   -0.2762    0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7235    1.0844   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3008    0.3743   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6048   -0.0733    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5977    1.1231    2.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0946    2.6780    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7273    2.4679    1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5078    2.3321   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4448   -0.5387   -1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0781    0.2023   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7021   -1.2224   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471    0.8226    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5089   -1.7374    0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549   -0.9524    2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760   -3.7018    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667   -4.6716   -0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116   -3.2112   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464   -4.3088    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442   -1.6972    2.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223   -2.6543    3.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992   -5.0347    1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852   -7.1351    2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940   -6.4199    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338   -6.7530    2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   -3.5725    4.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998   -5.2745    4.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921   -4.0380    4.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -5.2512    2.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081   -2.2647    2.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4376   -4.6278   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4045   -4.8073    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8117   -5.5533    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915   -2.2659   -0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499   -1.2843    0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4935   -2.8887   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8749   -1.9174    0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887   -0.5891   -2.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5772   -0.1601    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9838    0.6501    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6812   -1.0942    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7971    1.2724   -2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5818    1.3038   -2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2802    2.6598   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9898    2.7052   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6286    3.6934   -2.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4043    6.3992   -3.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6724    5.2795   -4.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0701    6.4149   -2.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4710    4.5030   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943    4.3658   -2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270    5.9581   -1.6091 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  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  3
 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

542.936

Monoisotopic Molecular Weight

542.485151996

IUPAC Name

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

Traditional Name

phytofluene

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C)C=CC=C(C)CCC=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

InChI Key

OVSVTCFNLSGAMM-UHFFFAOYSA-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

acyclic carotene (CHEBI:26120 )
a carotene (CPD-7408 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	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	74.8 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
DeepCCS	[M+H]+	232.732	30932474
DeepCCS	[M-H]-	230.336	30932474
DeepCCS	[M-2H]-	263.219	30932474
DeepCCS	[M+Na]+	238.786	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 Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
y,y-Carotene, 7,7',8,8',11,12-hexahydro-, cis-(9CI)	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C	4287.3	Standard polar	33892256
y,y-Carotene, 7,7',8,8',11,12-hexahydro-, cis-(9CI)	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C	4046.4	Standard non polar	33892256
y,y-Carotene, 7,7',8,8',11,12-hexahydro-, cis-(9CI)	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C	3880.9	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - y,y-Carotene, 7,7',8,8',11,12-hexahydro-, cis-(9CI) 10V, Positive-QTOF	splash10-0006-2440790000-9fe59830abb813a3451f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - y,y-Carotene, 7,7',8,8',11,12-hexahydro-, cis-(9CI) 20V, Positive-QTOF	splash10-0f89-2111920000-97631f9f62b37a12abf5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - y,y-Carotene, 7,7',8,8',11,12-hexahydro-, cis-(9CI) 40V, Positive-QTOF	splash10-069a-1342900000-09728872dac5a380e48a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - y,y-Carotene, 7,7',8,8',11,12-hexahydro-, cis-(9CI) 10V, Negative-QTOF	splash10-0006-0000090000-3f653aa7784c4801973f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - y,y-Carotene, 7,7',8,8',11,12-hexahydro-, cis-(9CI) 20V, Negative-QTOF	splash10-0006-0140190000-c6072de72f7621d5b48d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - y,y-Carotene, 7,7',8,8',11,12-hexahydro-, cis-(9CI) 40V, Negative-QTOF	splash10-0adi-1502910000-2740ef4a93a3f6efd3a8	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21238524

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Phytofluene

METLIN ID

Not Available

PubChem Compound

94171

PDB ID

Not Available

ChEBI ID

26120

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for y,y-Carotene, 7,7',8,8',11,12-hexahydro-, cis-(9CI) (HMDB0244431)

MOL for HMDB0244431 (y,y-Carotene, 7,7',8,8',11,12-hexahydro-, cis-(9CI))

3D MOL for HMDB0244431 (y,y-Carotene, 7,7',8,8',11,12-hexahydro-, cis-(9CI))

3D SDF for HMDB0244431 (y,y-Carotene, 7,7',8,8',11,12-hexahydro-, cis-(9CI))

3D-SDF for HMDB0244431 (y,y-Carotene, 7,7',8,8',11,12-hexahydro-, cis-(9CI))

PDB for HMDB0244431 (y,y-Carotene, 7,7',8,8',11,12-hexahydro-, cis-(9CI))

3D PDB for HMDB0244431 (y,y-Carotene, 7,7',8,8',11,12-hexahydro-, cis-(9CI))

SMILES for HMDB0244431 (y,y-Carotene, 7,7',8,8',11,12-hexahydro-, cis-(9CI))

INCHI for HMDB0244431 (y,y-Carotene, 7,7',8,8',11,12-hexahydro-, cis-(9CI))

Structure for HMDB0244431 (y,y-Carotene, 7,7',8,8',11,12-hexahydro-, cis-(9CI))

3D Structure for HMDB0244431 (y,y-Carotene, 7,7',8,8',11,12-hexahydro-, cis-(9CI))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra