Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:01 UTC

Update Date

2022-03-07 02:52:19 UTC

HMDB ID

HMDB0029847

Secondary Accession Numbers

HMDB29847

Metabolite Identification

Common Name

7,7',8,8'-Tetrahydro-beta,beta-carotene

Description

7,7',8,8'-Tetrahydro-beta,beta-carotene 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. Thus, 7,7',8,8'-tetrahydro-beta,beta-carotene is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on 7,7',8,8'-Tetrahydro-beta,beta-carotene.

Structure

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


  Mrv0541 02241209172D          

 40 41  0  0  0  0            999 V2000
   -6.7904   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0756    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3608   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2165    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3607    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7904    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5065    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2212   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2212   -1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5065   -1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7904   -1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2212    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2212    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037    1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7904    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9197    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0933    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0756   -1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459   -1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0905   -0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9169   -0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 25  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 26  1  0  0  0  0
 20 30  2  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 33  1  0  0  0  0
 26 27  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 38  1  0  0  0  0
M  END

HMDB0029847
     RDKit          3D
7,7',8,8'-Tetrahydro-beta,beta-carotene
100101  0  0  0  0  0  0  0  0999 V2000
    9.8740   -3.0132   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9558   -2.0092   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7025   -0.7915   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3558   -0.4707    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2830   -0.1293    1.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8814    0.1367    2.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5964    0.4942    3.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8805    0.0619    1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123    0.3461    1.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4649    0.2677    1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905    0.5260    1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958    0.9342    2.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516    0.3876    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    0.6210    0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601    0.4487   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545    0.6851    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621    0.5411   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    0.1159   -2.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252    0.7833   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312    0.6205   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3001    0.8569   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3254    0.6788   -1.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0299    0.2374   -2.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7317    0.8979   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5194   -0.3955   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9351   -0.2674   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3773   -0.7242    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4377   -1.3752    1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7807   -0.5995    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6108    0.3963    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    1.2327   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9960    0.2860   -1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5017    1.0255   -2.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8599   -0.8666   -2.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7582    0.2486   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2514    0.5372    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1311    1.5807   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9464   -0.0074   -0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6927   -1.0667   -2.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3110   -2.3314   -1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2180   -4.0436   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0366   -2.7394   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5518   -3.1249    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9283    0.3868   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6417   -1.3239    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8605    0.7861    2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7401   -0.9219    2.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9287   -0.2700    4.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5338    0.5075    4.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0504    1.4587    3.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9974   -0.1940    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475    0.6290    2.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6804   -0.0187    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    0.5991    3.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696    2.0145    2.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669    0.3545    3.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    0.0884   -0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887    0.9244    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721    0.1472   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470    1.0084    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    0.6576   -2.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650   -0.9671   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714    0.3305   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1160    1.0956    0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7354    0.3001   -2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4591    1.1839    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6804   -0.8111   -2.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3351    0.9203   -3.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9934    0.3048   -3.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1650    1.6898   -1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6771    1.1511    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5294   -0.6350   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9893   -1.2438   -0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7759   -2.0578    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8275   -0.6198    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0117   -1.9357    2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2291   -1.6120    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7030   -0.2346    2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4822   -0.0895   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1145    1.1460    0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2289    1.9687   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6494    1.6944   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4141    1.0878   -3.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7450    0.4737   -3.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2609    2.0831   -2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3265   -1.4197   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6165   -0.3837   -2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2117   -1.4812   -2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0145    1.5609    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3848    0.5342    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0011   -0.2595    1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3522    1.2963   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9087    2.2499   -1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6204    2.0950    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8159   -0.3721   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2572    0.9717   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5993   -1.3133   -2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8501   -0.8115   -2.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1193   -3.1187   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0555   -2.5974   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
  3 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40  2  1  0
 32 26  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  7 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  9 52  1  0
 10 53  1  0
 12 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 33 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 34 88  1  0
 36 89  1  0
 36 90  1  0
 36 91  1  0
 37 92  1  0
 37 93  1  0
 37 94  1  0
 38 95  1  0
 38 96  1  0
 39 97  1  0
 39 98  1  0
 40 99  1  0
 40100  1  0
M  END


  Mrv0541 02241209172D          

 40 41  0  0  0  0            999 V2000
   -6.7904   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0756    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3608   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2165    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3607    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7904    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5065    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2212   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2212   -1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5065   -1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7904   -1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2212    0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2212    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037    1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7904    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9197    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0933    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0756   -1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6459    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459   -1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0905   -0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9169   -0.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 25  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 26  1  0  0  0  0
 20 30  2  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 33  1  0  0  0  0
 26 27  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029847

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CCC1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)CCC1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H60/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22H,15-16,23-30H2,1-10H3/b12-11+,19-13+,20-14+,31-17+,32-18+,33-21+,34-22+

> <INCHI_KEY>
WLDANTZNLIHXEE-ZKUOVEGJSA-N

> <FORMULA>
C40H60

> <MOLECULAR_WEIGHT>
540.9044

> <EXACT_MASS>
540.46950192

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
72.65237470628628

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,3-trimethyl-2-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1-yl]cyclohex-1-ene

> <ALOGPS_LOGP>
9.96

> <JCHEM_LOGP>
11.847924413333333

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
189.37860000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,3-trimethyl-2-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1-yl]cyclohex-1-ene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029847
     RDKit          3D
7,7',8,8'-Tetrahydro-beta,beta-carotene
100101  0  0  0  0  0  0  0  0999 V2000
    9.8740   -3.0132   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9558   -2.0092   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7025   -0.7915   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3558   -0.4707    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2830   -0.1293    1.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8814    0.1367    2.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5964    0.4942    3.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8805    0.0619    1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123    0.3461    1.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4649    0.2677    1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905    0.5260    1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958    0.9342    2.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516    0.3876    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    0.6210    0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601    0.4487   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545    0.6851    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621    0.5411   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    0.1159   -2.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252    0.7833   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312    0.6205   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3001    0.8569   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3254    0.6788   -1.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0299    0.2374   -2.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7317    0.8979   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5194   -0.3955   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9351   -0.2674   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3773   -0.7242    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4377   -1.3752    1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7807   -0.5995    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6108    0.3963    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    1.2327   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9960    0.2860   -1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5017    1.0255   -2.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8599   -0.8666   -2.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7582    0.2486   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2514    0.5372    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1311    1.5807   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9464   -0.0074   -0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6927   -1.0667   -2.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3110   -2.3314   -1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2180   -4.0436   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0366   -2.7394   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5518   -3.1249    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9283    0.3868   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6417   -1.3239    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8605    0.7861    2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7401   -0.9219    2.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9287   -0.2700    4.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5338    0.5075    4.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0504    1.4587    3.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9974   -0.1940    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475    0.6290    2.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6804   -0.0187    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    0.5991    3.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696    2.0145    2.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669    0.3545    3.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    0.0884   -0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887    0.9244    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721    0.1472   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470    1.0084    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    0.6576   -2.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650   -0.9671   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714    0.3305   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1160    1.0956    0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7354    0.3001   -2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4591    1.1839    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6804   -0.8111   -2.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3351    0.9203   -3.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9934    0.3048   -3.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1650    1.6898   -1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6771    1.1511    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5294   -0.6350   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9893   -1.2438   -0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7759   -2.0578    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8275   -0.6198    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0117   -1.9357    2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2291   -1.6120    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7030   -0.2346    2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4822   -0.0895   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1145    1.1460    0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2289    1.9687   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6494    1.6944   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4141    1.0878   -3.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7450    0.4737   -3.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2609    2.0831   -2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3265   -1.4197   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6165   -0.3837   -2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2117   -1.4812   -2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0145    1.5609    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3848    0.5342    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0011   -0.2595    1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3522    1.2963   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9087    2.2499   -1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6204    2.0950    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8159   -0.3721   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2572    0.9717   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5993   -1.3133   -2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8501   -0.8115   -2.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1193   -3.1187   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0555   -2.5974   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
  3 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40  2  1  0
 32 26  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  7 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  9 52  1  0
 10 53  1  0
 12 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 33 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 34 88  1  0
 36 89  1  0
 36 90  1  0
 36 91  1  0
 37 92  1  0
 37 93  1  0
 37 94  1  0
 38 95  1  0
 38 96  1  0
 39 97  1  0
 39 98  1  0
 40 99  1  0
 40100  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -12.675  -0.386   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.341   0.383   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.007  -0.386   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.672   0.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.338  -0.386   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.004   0.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.670  -0.386   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.336   0.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.001  -0.386   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.667   0.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.667  -0.386   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.001   0.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.336  -0.386   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.670   0.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.004  -0.386   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.338   0.383   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.672  -0.386   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.007   0.383   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.341  -0.386   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.675   0.383   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.012   0.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -15.346  -0.386   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -15.346  -1.928   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.012  -2.699   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.675  -1.928   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.007  -0.386   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.346   0.383   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.346   1.925   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.007   2.699   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.675   1.925   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -14.783   1.720   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -13.241   1.720   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -11.341  -2.699   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.672   1.925   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.336   1.925   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.336  -1.928   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.672  -1.928   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.341   2.699   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.236  -1.733   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.778  -1.733   0.000  0.00  0.00           C+0
CONECT    1    2   21   25                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   35                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   36                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   37                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   26   30                                                  
CONECT   21    1   22   31   32                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25    1   24   33                                                  
CONECT   26   20   27   39   40                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   20   29   38                                                  
CONECT   31   21                                                            
CONECT   32   21                                                            
CONECT   33   25                                                            
CONECT   34    4                                                            
CONECT   35    8                                                            
CONECT   36   13                                                            
CONECT   37   17                                                            
CONECT   38   30                                                            
CONECT   39   26                                                            
CONECT   40   26                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END

COMPND    HMDB0029847
HETATM    1  C1  UNL     1       9.874  -3.013  -0.594  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.956  -2.009  -0.614  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.702  -0.791  -0.133  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.356  -0.471   0.403  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.283  -0.129   1.842  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.881   0.137   2.246  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.596   0.494   3.670  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.881   0.062   1.419  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.512   0.346   1.913  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.465   0.268   1.119  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.090   0.526   1.507  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.696   0.934   2.871  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.152   0.388   0.580  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.750   0.621   0.870  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.160   0.449  -0.109  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.555   0.685   0.210  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.562   0.541  -0.646  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.290   0.116  -2.031  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.925   0.783  -0.184  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.931   0.621  -1.010  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.300   0.857  -0.565  1.00  0.00           C  
HETATM   22  C22 UNL     1      -7.325   0.679  -1.391  1.00  0.00           C  
HETATM   23  C23 UNL     1      -7.030   0.237  -2.776  1.00  0.00           C  
HETATM   24  C24 UNL     1      -8.732   0.898  -0.933  1.00  0.00           C  
HETATM   25  C25 UNL     1      -9.519  -0.396  -1.047  1.00  0.00           C  
HETATM   26  C26 UNL     1     -10.935  -0.267  -0.644  1.00  0.00           C  
HETATM   27  C27 UNL     1     -11.377  -0.724   0.557  1.00  0.00           C  
HETATM   28  C28 UNL     1     -10.438  -1.375   1.511  1.00  0.00           C  
HETATM   29  C29 UNL     1     -12.781  -0.599   1.009  1.00  0.00           C  
HETATM   30  C30 UNL     1     -13.611   0.396   0.292  1.00  0.00           C  
HETATM   31  C31 UNL     1     -12.861   1.233  -0.728  1.00  0.00           C  
HETATM   32  C32 UNL     1     -11.996   0.286  -1.513  1.00  0.00           C  
HETATM   33  C33 UNL     1     -11.502   1.025  -2.727  1.00  0.00           C  
HETATM   34  C34 UNL     1     -12.860  -0.867  -2.074  1.00  0.00           C  
HETATM   35  C35 UNL     1      11.758   0.249  -0.132  1.00  0.00           C  
HETATM   36  C36 UNL     1      12.251   0.537   1.277  1.00  0.00           C  
HETATM   37  C37 UNL     1      11.131   1.581  -0.600  1.00  0.00           C  
HETATM   38  C38 UNL     1      12.946  -0.007  -0.984  1.00  0.00           C  
HETATM   39  C39 UNL     1      12.693  -1.067  -2.004  1.00  0.00           C  
HETATM   40  C40 UNL     1      12.311  -2.331  -1.199  1.00  0.00           C  
HETATM   41  H1  UNL     1      10.218  -4.044  -0.871  1.00  0.00           H  
HETATM   42  H2  UNL     1       9.037  -2.739  -1.274  1.00  0.00           H  
HETATM   43  H3  UNL     1       9.552  -3.125   0.473  1.00  0.00           H  
HETATM   44  H4  UNL     1       8.928   0.387  -0.179  1.00  0.00           H  
HETATM   45  H5  UNL     1       8.642  -1.324   0.228  1.00  0.00           H  
HETATM   46  H6  UNL     1       9.860   0.786   2.081  1.00  0.00           H  
HETATM   47  H7  UNL     1       9.740  -0.922   2.495  1.00  0.00           H  
HETATM   48  H8  UNL     1       6.929  -0.270   4.145  1.00  0.00           H  
HETATM   49  H9  UNL     1       8.534   0.507   4.218  1.00  0.00           H  
HETATM   50  H10 UNL     1       7.050   1.459   3.696  1.00  0.00           H  
HETATM   51  H11 UNL     1       6.997  -0.194   0.389  1.00  0.00           H  
HETATM   52  H12 UNL     1       5.348   0.629   2.942  1.00  0.00           H  
HETATM   53  H13 UNL     1       4.680  -0.019   0.097  1.00  0.00           H  
HETATM   54  H14 UNL     1       3.485   0.599   3.587  1.00  0.00           H  
HETATM   55  H15 UNL     1       2.570   2.015   2.948  1.00  0.00           H  
HETATM   56  H16 UNL     1       1.767   0.354   3.156  1.00  0.00           H  
HETATM   57  H17 UNL     1       2.448   0.088  -0.444  1.00  0.00           H  
HETATM   58  H18 UNL     1       0.389   0.924   1.824  1.00  0.00           H  
HETATM   59  H19 UNL     1       0.172   0.147  -1.077  1.00  0.00           H  
HETATM   60  H20 UNL     1      -1.847   1.008   1.223  1.00  0.00           H  
HETATM   61  H21 UNL     1      -2.960   0.658  -2.767  1.00  0.00           H  
HETATM   62  H22 UNL     1      -2.565  -0.967  -2.203  1.00  0.00           H  
HETATM   63  H23 UNL     1      -1.271   0.330  -2.340  1.00  0.00           H  
HETATM   64  H24 UNL     1      -4.116   1.096   0.853  1.00  0.00           H  
HETATM   65  H25 UNL     1      -4.735   0.300  -2.026  1.00  0.00           H  
HETATM   66  H26 UNL     1      -6.459   1.184   0.446  1.00  0.00           H  
HETATM   67  H27 UNL     1      -6.680  -0.811  -2.798  1.00  0.00           H  
HETATM   68  H28 UNL     1      -6.335   0.920  -3.310  1.00  0.00           H  
HETATM   69  H29 UNL     1      -7.993   0.305  -3.343  1.00  0.00           H  
HETATM   70  H30 UNL     1      -9.165   1.690  -1.539  1.00  0.00           H  
HETATM   71  H31 UNL     1      -8.677   1.151   0.156  1.00  0.00           H  
HETATM   72  H32 UNL     1      -9.529  -0.635  -2.165  1.00  0.00           H  
HETATM   73  H33 UNL     1      -8.989  -1.244  -0.609  1.00  0.00           H  
HETATM   74  H34 UNL     1      -9.776  -2.058   0.962  1.00  0.00           H  
HETATM   75  H35 UNL     1      -9.827  -0.620   2.031  1.00  0.00           H  
HETATM   76  H36 UNL     1     -11.012  -1.936   2.295  1.00  0.00           H  
HETATM   77  H37 UNL     1     -13.229  -1.612   1.100  1.00  0.00           H  
HETATM   78  H38 UNL     1     -12.703  -0.235   2.085  1.00  0.00           H  
HETATM   79  H39 UNL     1     -14.482  -0.090  -0.231  1.00  0.00           H  
HETATM   80  H40 UNL     1     -14.115   1.146   0.972  1.00  0.00           H  
HETATM   81  H41 UNL     1     -12.229   1.969  -0.228  1.00  0.00           H  
HETATM   82  H42 UNL     1     -13.649   1.694  -1.375  1.00  0.00           H  
HETATM   83  H43 UNL     1     -12.414   1.088  -3.412  1.00  0.00           H  
HETATM   84  H44 UNL     1     -10.745   0.474  -3.314  1.00  0.00           H  
HETATM   85  H45 UNL     1     -11.261   2.083  -2.526  1.00  0.00           H  
HETATM   86  H46 UNL     1     -13.327  -1.420  -1.257  1.00  0.00           H  
HETATM   87  H47 UNL     1     -13.616  -0.384  -2.735  1.00  0.00           H  
HETATM   88  H48 UNL     1     -12.212  -1.481  -2.714  1.00  0.00           H  
HETATM   89  H49 UNL     1      12.015   1.561   1.626  1.00  0.00           H  
HETATM   90  H50 UNL     1      13.385   0.534   1.229  1.00  0.00           H  
HETATM   91  H51 UNL     1      12.001  -0.259   1.995  1.00  0.00           H  
HETATM   92  H52 UNL     1      10.352   1.296  -1.346  1.00  0.00           H  
HETATM   93  H53 UNL     1      11.909   2.250  -1.019  1.00  0.00           H  
HETATM   94  H54 UNL     1      10.620   2.095   0.246  1.00  0.00           H  
HETATM   95  H55 UNL     1      13.816  -0.372  -0.344  1.00  0.00           H  
HETATM   96  H56 UNL     1      13.257   0.972  -1.461  1.00  0.00           H  
HETATM   97  H57 UNL     1      13.599  -1.313  -2.602  1.00  0.00           H  
HETATM   98  H58 UNL     1      11.850  -0.812  -2.649  1.00  0.00           H  
HETATM   99  H59 UNL     1      12.119  -3.119  -1.965  1.00  0.00           H  
HETATM  100  H60 UNL     1      13.055  -2.597  -0.452  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    3   40
CONECT    3    4   35
CONECT    4    5   44   45
CONECT    5    6   46   47
CONECT    6    7    8    8
CONECT    7   48   49   50
CONECT    8    9   51
CONECT    9   10   10   52
CONECT   10   11   53
CONECT   11   12   13   13
CONECT   12   54   55   56
CONECT   13   14   57
CONECT   14   15   15   58
CONECT   15   16   59
CONECT   16   17   17   60
CONECT   17   18   19
CONECT   18   61   62   63
CONECT   19   20   20   64
CONECT   20   21   65
CONECT   21   22   22   66
CONECT   22   23   24
CONECT   23   67   68   69
CONECT   24   25   70   71
CONECT   25   26   72   73
CONECT   26   27   27   32
CONECT   27   28   29
CONECT   28   74   75   76
CONECT   29   30   77   78
CONECT   30   31   79   80
CONECT   31   32   81   82
CONECT   32   33   34
CONECT   33   83   84   85
CONECT   34   86   87   88
CONECT   35   36   37   38
CONECT   36   89   90   91
CONECT   37   92   93   94
CONECT   38   39   95   96
CONECT   39   40   97   98
CONECT   40   99  100
END

HMDB0029847
     RDKit          3D
7,7',8,8'-Tetrahydro-beta,beta-carotene
100101  0  0  0  0  0  0  0  0999 V2000
    9.8740   -3.0132   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9558   -2.0092   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7025   -0.7915   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3558   -0.4707    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2830   -0.1293    1.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8814    0.1367    2.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5964    0.4942    3.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8805    0.0619    1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123    0.3461    1.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4649    0.2677    1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905    0.5260    1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958    0.9342    2.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516    0.3876    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    0.6210    0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601    0.4487   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545    0.6851    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621    0.5411   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    0.1159   -2.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252    0.7833   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312    0.6205   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3001    0.8569   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3254    0.6788   -1.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0299    0.2374   -2.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7317    0.8979   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5194   -0.3955   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9351   -0.2674   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3773   -0.7242    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4377   -1.3752    1.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7807   -0.5995    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6108    0.3963    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    1.2327   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9960    0.2860   -1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5017    1.0255   -2.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8599   -0.8666   -2.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7582    0.2486   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2514    0.5372    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1311    1.5807   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9464   -0.0074   -0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6927   -1.0667   -2.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3110   -2.3314   -1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2180   -4.0436   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0366   -2.7394   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5518   -3.1249    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9283    0.3868   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6417   -1.3239    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8605    0.7861    2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7401   -0.9219    2.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9287   -0.2700    4.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5338    0.5075    4.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0504    1.4587    3.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9974   -0.1940    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475    0.6290    2.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6804   -0.0187    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    0.5991    3.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696    2.0145    2.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669    0.3545    3.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    0.0884   -0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3887    0.9244    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721    0.1472   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470    1.0084    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    0.6576   -2.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650   -0.9671   -2.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714    0.3305   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1160    1.0956    0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7354    0.3001   -2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4591    1.1839    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6804   -0.8111   -2.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3351    0.9203   -3.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9934    0.3048   -3.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1650    1.6898   -1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6771    1.1511    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5294   -0.6350   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9893   -1.2438   -0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7759   -2.0578    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8275   -0.6198    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0117   -1.9357    2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2291   -1.6120    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7030   -0.2346    2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4822   -0.0895   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1145    1.1460    0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2289    1.9687   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6494    1.6944   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4141    1.0878   -3.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7450    0.4737   -3.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2609    2.0831   -2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3265   -1.4197   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6165   -0.3837   -2.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2117   -1.4812   -2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0145    1.5609    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3848    0.5342    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0011   -0.2595    1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3522    1.2963   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9087    2.2499   -1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6204    2.0950    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8159   -0.3721   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2572    0.9717   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5993   -1.3133   -2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8501   -0.8115   -2.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1193   -3.1187   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0555   -2.5974   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
  3 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40  2  1  0
 32 26  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  7 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  9 52  1  0
 10 53  1  0
 12 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 33 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 34 88  1  0
 36 89  1  0
 36 90  1  0
 36 91  1  0
 37 92  1  0
 37 93  1  0
 37 94  1  0
 38 95  1  0
 38 96  1  0
 39 97  1  0
 39 98  1  0
 40 99  1  0
 40100  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7,7',8,8'-Tetrahydro-b,b-carotene	Generator
7,7',8,8'-Tetrahydro-β,β-carotene	Generator
H-Carotene	HMDB
Tetrahydro-b-carotene/ eta-carotene	Generator
Tetrahydro-β-carotene/ η-carotene	Generator

Chemical Formula

C₄₀H₆₀

Average Molecular Weight

540.9044

Monoisotopic Molecular Weight

540.46950192

IUPAC Name

1,3,3-trimethyl-2-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1-yl]cyclohex-1-ene

Traditional Name

1,3,3-trimethyl-2-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1-yl]cyclohex-1-ene

CAS Registry Number

40772-88-1

SMILES

C\C(CCC1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)CCC1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C40H60/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22H,15-16,23-30H2,1-10H3/b12-11+,19-13+,20-14+,31-17+,32-18+,33-21+,34-22+

InChI Key

WLDANTZNLIHXEE-ZKUOVEGJSA-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
Cycloalkene
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

C40 isoprenoids (tetraterpenes) (LMPR01070133 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0029847)
Cell membrane (HMDB: HMDB0029847)

Cellular substructure

Extracellular (HMDB: HMDB0029847)
Membrane (HMDB: HMDB0029847)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029847)

Source

Endogenous

Endogenous (HMDB: HMDB0029847)

Plant

Plant (HMDB: HMDB0029847)

Animal

Animal (HMDB: HMDB0029847)

Exogenous

Food

Food (HMDB: HMDB0029847)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0029847)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0029847)

Cellular process

Cell signaling (HMDB: HMDB0029847)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0029847)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0029847)

Nutrient

Nutrient (HMDB: HMDB0029847)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029847)

Emulsifier (HMDB: HMDB0029847)

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
Water Solubility	0.00033 g/L	ALOGPS
logP	9.96	ALOGPS
logP	11.85	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	12	ChemAxon
Refractivity	189.38 m³·mol⁻¹	ChemAxon
Polarizability	72.65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	240.007	31661259
DarkChem	[M-H]-	235.894	31661259
DeepCCS	[M+H]+	259.166	30932474
DeepCCS	[M-H]-	256.911	30932474
DeepCCS	[M-2H]-	290.153	30932474
DeepCCS	[M+Na]+	265.079	30932474
AllCCS	[M+H]+	255.5	32859911
AllCCS	[M+H-H2O]+	253.8	32859911
AllCCS	[M+NH4]+	257.0	32859911
AllCCS	[M+Na]+	257.5	32859911
AllCCS	[M-H]-	229.9	32859911
AllCCS	[M+Na-2H]-	233.6	32859911
AllCCS	[M+HCOO]-	237.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7,7',8,8'-Tetrahydro-beta,beta-carotene	C\C(CCC1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)CCC1=C(C)CCCC1(C)C	4492.3	Standard polar	33892256
7,7',8,8'-Tetrahydro-beta,beta-carotene	C\C(CCC1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)CCC1=C(C)CCCC1(C)C	4143.9	Standard non polar	33892256
7,7',8,8'-Tetrahydro-beta,beta-carotene	C\C(CCC1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)CCC1=C(C)CCCC1(C)C	4159.6	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 - 7,7',8,8'-Tetrahydro-beta,beta-carotene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fbi-3902670000-3847d79e9daf63ccf6c1	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 - 7,7',8,8'-Tetrahydro-beta,beta-carotene 10V, Positive-QTOF	splash10-0006-0232190000-635629304765c4578219	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,7',8,8'-Tetrahydro-beta,beta-carotene 20V, Positive-QTOF	splash10-0udu-0695410000-196fa410addc6e5b5e9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,7',8,8'-Tetrahydro-beta,beta-carotene 40V, Positive-QTOF	splash10-0f7c-2898500000-1942e94e236e71337dc2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,7',8,8'-Tetrahydro-beta,beta-carotene 10V, Negative-QTOF	splash10-000i-0000090000-0ce2e2d9f7910752b6f2	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,7',8,8'-Tetrahydro-beta,beta-carotene 20V, Negative-QTOF	splash10-000i-0000090000-4e63c0055106a06a38da	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,7',8,8'-Tetrahydro-beta,beta-carotene 40V, Negative-QTOF	splash10-00dr-0956270000-e13fb6028268fc8eed98	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,7',8,8'-Tetrahydro-beta,beta-carotene 10V, Negative-QTOF	splash10-000i-0100090000-ae8d516d2d3c1276726e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,7',8,8'-Tetrahydro-beta,beta-carotene 20V, Negative-QTOF	splash10-000i-0221190000-2c5d643b97a49107c9ad	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,7',8,8'-Tetrahydro-beta,beta-carotene 40V, Negative-QTOF	splash10-01p9-0119000000-5cac86871297273d4635	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,7',8,8'-Tetrahydro-beta,beta-carotene 10V, Positive-QTOF	splash10-0fr6-0290810000-d751b5c6b85eab2d36fd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,7',8,8'-Tetrahydro-beta,beta-carotene 20V, Positive-QTOF	splash10-05w4-1984600000-6643250cb3ac9e29215e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,7',8,8'-Tetrahydro-beta,beta-carotene 40V, Positive-QTOF	splash10-0040-0984200000-4e24360a2dec0d29da06	2021-09-25	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

FDB001067

KNApSAcK ID

C00023215

Chemspider ID

17220924

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16061254

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 7,7',8,8'-Tetrahydro-beta,beta-carotene (HMDB0029847)

MOL for HMDB0029847 (7,7',8,8'-Tetrahydro-beta,beta-carotene)

3D MOL for HMDB0029847 (7,7',8,8'-Tetrahydro-beta,beta-carotene)

3D SDF for HMDB0029847 (7,7',8,8'-Tetrahydro-beta,beta-carotene)

3D-SDF for HMDB0029847 (7,7',8,8'-Tetrahydro-beta,beta-carotene)

PDB for HMDB0029847 (7,7',8,8'-Tetrahydro-beta,beta-carotene)

3D PDB for HMDB0029847 (7,7',8,8'-Tetrahydro-beta,beta-carotene)

SMILES for HMDB0029847 (7,7',8,8'-Tetrahydro-beta,beta-carotene)

INCHI for HMDB0029847 (7,7',8,8'-Tetrahydro-beta,beta-carotene)

Structure for HMDB0029847 (7,7',8,8'-Tetrahydro-beta,beta-carotene)

3D Structure for HMDB0029847 (7,7',8,8'-Tetrahydro-beta,beta-carotene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra