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

2021-09-23 05:53:43 UTC

Update Date

2021-09-23 05:53:43 UTC

HMDB ID

HMDB0302034

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(13Z)-Lycopene

Description

(13z)-lycopene is a member of the class of compounds known as carotenes. Carotenes 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 (13z)-lycopene can be found in guava, which makes (13z)-lycopene a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241221422D          

 40 39  0  0  0  0            999 V2000
   -7.0342    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0342   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908   -4.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052   -4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197   -4.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052   -5.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7487    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7487    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4631    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4631    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7487    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0342    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1776    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197    0.6039    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
  1 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  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
 25 37  1  0  0  0  0
 21 38  1  0  0  0  0
 16 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END

HMDB0302034
     RDKit          3D
(13Z)-Lycopene
 96 95  0  0  0  0  0  0  0  0999 V2000
   13.4332    1.4480   -0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0453    0.9847    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0545   -0.1218    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6785    1.5575    1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6729    2.6368    1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4264    2.2273    2.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6666    1.1139    1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3233   -0.2525    1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4158    1.1286    1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7538   -0.0357    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5087   -0.1087    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9319   -1.3450   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7519   -2.5380   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104   -1.3998   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036   -2.5485   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -2.6071   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845   -3.8400   -1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224   -4.9507   -2.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789   -3.9423   -1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -2.9067   -1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632   -3.0608   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903   -2.0827   -0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461   -1.8418   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384   -3.6172   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259   -1.6407   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6195   -0.4298   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0287   -0.3709   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6749    0.8269   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6475    1.9292   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9024    1.0449    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9940    1.6601    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2627    1.1940    1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2468    2.0881    1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9848    3.5245    1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5041    1.5929    1.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7929    1.8510    1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9678    1.3272   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3124    2.0296   -1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4615    1.3740   -2.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5982    3.4635   -1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7061    0.7681   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7277    2.4944   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3439    1.4003   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5327   -1.0050   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5050   -0.3493    1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8855    0.1913   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0835    1.2552    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1285    3.5487    2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4462    3.0052    0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8035    3.1550    2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6669    1.9251    3.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2628   -0.2736    2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5023   -0.5844    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6564   -0.9717    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8890    2.0656    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3801   -0.9292    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227    0.8110    0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3873   -3.1983   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0143   -3.0417    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7662   -2.1509   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0630   -0.4438   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4405   -3.4472   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -1.7187   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914   -5.7302   -2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479   -4.5861   -2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461   -5.4222   -1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609   -4.8784   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239   -1.9376   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616   -4.0841   -1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -1.0334   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749   -3.4620   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650   -3.5466   -2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449   -4.0288   -0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7176   -2.4244   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0109    0.4117   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6078   -1.2339    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2492    1.8344   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2082    2.8587   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8585    1.9465    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3576   -0.1378    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7733    2.7399    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4903    0.1656    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7900    4.1369    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9621    3.6768    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9963    3.7365    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5948    2.0074    3.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3940    0.4605    2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9908    2.9669    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5973    1.4152    2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7893    0.2358   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7377    0.3043   -2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2568    1.9495   -3.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4918    1.4584   -2.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1522    3.7184   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6742    4.0799   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1963    3.8081   -1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 11 57  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 18 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  0
 21 69  1  0
 22 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 34 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 37 90  1  0
 39 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 40 96  1  0
M  END


  Mrv0541 02241221422D          

 40 39  0  0  0  0            999 V2000
   -7.0342    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0342   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908   -4.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052   -4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197   -4.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052   -5.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7487    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7487    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4631    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4631    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7487    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0342    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1776    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197    0.6039    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
  1 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  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
 25 37  1  0  0  0  0
 21 38  1  0  0  0  0
 16 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302034

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H56/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/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21-,36-22+,37-27+,38-28+,39-29+,40-30+

> <INCHI_KEY>
OAIJSZIZWZSQBC-FZXCKFLSSA-N

> <FORMULA>
C40H56

> <MOLECULAR_WEIGHT>
536.8726

> <EXACT_MASS>
536.438201792

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
72.46954500855755

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,8E,10E,12E,14Z,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene

> <ALOGPS_LOGP>
9.16

> <JCHEM_LOGP>
11.931831819333333

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
197.8060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E,8E,10E,12E,14Z,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302034
     RDKit          3D
(13Z)-Lycopene
 96 95  0  0  0  0  0  0  0  0999 V2000
   13.4332    1.4480   -0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0453    0.9847    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0545   -0.1218    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6785    1.5575    1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6729    2.6368    1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4264    2.2273    2.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6666    1.1139    1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3233   -0.2525    1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4158    1.1286    1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7538   -0.0357    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5087   -0.1087    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9319   -1.3450   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7519   -2.5380   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104   -1.3998   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036   -2.5485   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -2.6071   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845   -3.8400   -1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224   -4.9507   -2.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789   -3.9423   -1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -2.9067   -1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632   -3.0608   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903   -2.0827   -0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461   -1.8418   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384   -3.6172   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259   -1.6407   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6195   -0.4298   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0287   -0.3709   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6749    0.8269   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6475    1.9292   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9024    1.0449    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9940    1.6601    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2627    1.1940    1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2468    2.0881    1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9848    3.5245    1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5041    1.5929    1.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7929    1.8510    1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9678    1.3272   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3124    2.0296   -1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4615    1.3740   -2.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5982    3.4635   -1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7061    0.7681   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7277    2.4944   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3439    1.4003   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5327   -1.0050   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5050   -0.3493    1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8855    0.1913   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0835    1.2552    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1285    3.5487    2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4462    3.0052    0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8035    3.1550    2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6669    1.9251    3.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2628   -0.2736    2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5023   -0.5844    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6564   -0.9717    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8890    2.0656    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3801   -0.9292    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227    0.8110    0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3873   -3.1983   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0143   -3.0417    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7662   -2.1509   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0630   -0.4438   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4405   -3.4472   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -1.7187   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914   -5.7302   -2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479   -4.5861   -2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461   -5.4222   -1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609   -4.8784   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239   -1.9376   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616   -4.0841   -1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -1.0334   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749   -3.4620   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650   -3.5466   -2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449   -4.0288   -0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7176   -2.4244   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0109    0.4117   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6078   -1.2339    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2492    1.8344   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2082    2.8587   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8585    1.9465    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3576   -0.1378    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7733    2.7399    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4903    0.1656    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7900    4.1369    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9621    3.6768    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9963    3.7365    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5948    2.0074    3.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3940    0.4605    2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9908    2.9669    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5973    1.4152    2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7893    0.2358   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7377    0.3043   -2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2568    1.9495   -3.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4918    1.4584   -2.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1522    3.7184   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6742    4.0799   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1963    3.8081   -1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 11 57  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 18 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  0
 21 69  1  0
 22 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 34 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 37 90  1  0
 39 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 40 96  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     -13.131   0.357   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.131  -1.183   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.797  -1.953   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.797  -3.493   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.463  -4.263   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.463  -5.803   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.129  -6.573   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.129  -8.113   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.463  -8.883   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.797  -8.113   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.463 -10.423   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.129  -3.493   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.464   1.127   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.464   2.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -15.798   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -15.798   4.977   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.464   5.747   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -13.131   4.977   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.797   5.747   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.463   4.977   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.129   5.747   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.796   4.977   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.462   5.747   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.128   4.977   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.795   5.747   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.461   4.977   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.127   5.747   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.206   4.977   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.206   3.437   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.127   2.667   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.207   2.667   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.207   1.127   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.874   0.357   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.541   0.357   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.795   7.287   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.129   7.287   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -17.132   5.747   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.797   1.127   0.000  0.00  0.00           C+0
CONECT    1    2   13   40                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    5                                                            
CONECT   13    1   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   39                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   38                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   37                                                  
CONECT   26   25   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   25                                                            
CONECT   38   21                                                            
CONECT   39   16                                                            
CONECT   40    1                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

COMPND    HMDB0302034
HETATM    1  C1  UNL     1      13.433   1.448  -0.807  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.045   0.985   0.460  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.055  -0.122   0.368  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.678   1.558   1.606  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.673   2.637   1.564  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.426   2.227   2.257  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.667   1.114   1.722  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.323  -0.252   1.700  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.416   1.129   1.318  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.754  -0.036   0.793  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.509  -0.109   0.439  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.932  -1.345  -0.085  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.752  -2.538  -0.348  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.610  -1.400  -0.337  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.904  -2.548  -0.838  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.597  -2.607  -1.012  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.985  -3.840  -1.534  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.822  -4.951  -2.026  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.679  -3.942  -1.605  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.756  -2.907  -1.202  1.00  0.00           C  
HETATM   21  C21 UNL     1      -0.563  -3.061  -1.175  1.00  0.00           C  
HETATM   22  C22 UNL     1      -1.490  -2.083  -0.796  1.00  0.00           C  
HETATM   23  C23 UNL     1      -2.646  -1.842  -0.599  1.00  0.00           C  
HETATM   24  C24 UNL     1      -3.038  -3.617  -1.055  1.00  0.00           C  
HETATM   25  C25 UNL     1      -4.026  -1.641  -0.357  1.00  0.00           C  
HETATM   26  C26 UNL     1      -4.619  -0.430  -0.368  1.00  0.00           C  
HETATM   27  C27 UNL     1      -6.029  -0.371  -0.092  1.00  0.00           C  
HETATM   28  C28 UNL     1      -6.675   0.827  -0.052  1.00  0.00           C  
HETATM   29  C29 UNL     1      -5.647   1.929  -0.352  1.00  0.00           C  
HETATM   30  C30 UNL     1      -7.902   1.045   0.335  1.00  0.00           C  
HETATM   31  C31 UNL     1      -8.994   1.660   0.625  1.00  0.00           C  
HETATM   32  C32 UNL     1     -10.263   1.194   1.111  1.00  0.00           C  
HETATM   33  C33 UNL     1     -11.247   2.088   1.390  1.00  0.00           C  
HETATM   34  C34 UNL     1     -10.985   3.524   1.184  1.00  0.00           C  
HETATM   35  C35 UNL     1     -12.504   1.593   1.972  1.00  0.00           C  
HETATM   36  C36 UNL     1     -13.793   1.851   1.312  1.00  0.00           C  
HETATM   37  C37 UNL     1     -13.968   1.327  -0.058  1.00  0.00           C  
HETATM   38  C38 UNL     1     -14.312   2.030  -1.128  1.00  0.00           C  
HETATM   39  C39 UNL     1     -14.461   1.374  -2.470  1.00  0.00           C  
HETATM   40  C40 UNL     1     -14.598   3.463  -1.041  1.00  0.00           C  
HETATM   41  H1  UNL     1      13.706   0.768  -1.656  1.00  0.00           H  
HETATM   42  H2  UNL     1      13.728   2.494  -0.990  1.00  0.00           H  
HETATM   43  H3  UNL     1      12.344   1.400  -0.671  1.00  0.00           H  
HETATM   44  H4  UNL     1      14.533  -1.005  -0.025  1.00  0.00           H  
HETATM   45  H5  UNL     1      15.505  -0.349   1.363  1.00  0.00           H  
HETATM   46  H6  UNL     1      15.885   0.191  -0.306  1.00  0.00           H  
HETATM   47  H7  UNL     1      14.083   1.255   2.565  1.00  0.00           H  
HETATM   48  H8  UNL     1      13.129   3.549   2.065  1.00  0.00           H  
HETATM   49  H9  UNL     1      12.446   3.005   0.535  1.00  0.00           H  
HETATM   50  H10 UNL     1      10.804   3.155   2.443  1.00  0.00           H  
HETATM   51  H11 UNL     1      11.667   1.925   3.341  1.00  0.00           H  
HETATM   52  H12 UNL     1      12.263  -0.274   2.260  1.00  0.00           H  
HETATM   53  H13 UNL     1      11.502  -0.584   0.663  1.00  0.00           H  
HETATM   54  H14 UNL     1      10.656  -0.972   2.261  1.00  0.00           H  
HETATM   55  H15 UNL     1       8.889   2.066   1.375  1.00  0.00           H  
HETATM   56  H16 UNL     1       9.380  -0.929   0.700  1.00  0.00           H  
HETATM   57  H17 UNL     1       6.923   0.811   0.556  1.00  0.00           H  
HETATM   58  H18 UNL     1       7.387  -3.198  -1.160  1.00  0.00           H  
HETATM   59  H19 UNL     1       8.014  -3.042   0.585  1.00  0.00           H  
HETATM   60  H20 UNL     1       8.766  -2.151  -0.739  1.00  0.00           H  
HETATM   61  H21 UNL     1       5.063  -0.444  -0.116  1.00  0.00           H  
HETATM   62  H22 UNL     1       5.440  -3.447  -1.106  1.00  0.00           H  
HETATM   63  H23 UNL     1       3.048  -1.719  -0.743  1.00  0.00           H  
HETATM   64  H24 UNL     1       3.191  -5.730  -2.488  1.00  0.00           H  
HETATM   65  H25 UNL     1       4.448  -4.586  -2.905  1.00  0.00           H  
HETATM   66  H26 UNL     1       4.446  -5.422  -1.252  1.00  0.00           H  
HETATM   67  H27 UNL     1       1.261  -4.878  -1.982  1.00  0.00           H  
HETATM   68  H28 UNL     1       1.124  -1.938  -0.908  1.00  0.00           H  
HETATM   69  H29 UNL     1      -0.862  -4.084  -1.458  1.00  0.00           H  
HETATM   70  H30 UNL     1      -0.942  -1.033  -0.496  1.00  0.00           H  
HETATM   71  H31 UNL     1      -4.075  -3.462  -1.048  1.00  0.00           H  
HETATM   72  H32 UNL     1      -2.565  -3.547  -2.006  1.00  0.00           H  
HETATM   73  H33 UNL     1      -2.545  -4.029  -0.235  1.00  0.00           H  
HETATM   74  H34 UNL     1      -4.718  -2.424  -0.073  1.00  0.00           H  
HETATM   75  H35 UNL     1      -4.011   0.412  -0.595  1.00  0.00           H  
HETATM   76  H36 UNL     1      -6.608  -1.234   0.087  1.00  0.00           H  
HETATM   77  H37 UNL     1      -5.249   1.834  -1.361  1.00  0.00           H  
HETATM   78  H38 UNL     1      -6.208   2.859  -0.220  1.00  0.00           H  
HETATM   79  H39 UNL     1      -4.859   1.946   0.427  1.00  0.00           H  
HETATM   80  H40 UNL     1      -8.358  -0.138   0.632  1.00  0.00           H  
HETATM   81  H41 UNL     1      -8.773   2.740   0.435  1.00  0.00           H  
HETATM   82  H42 UNL     1     -10.490   0.166   1.276  1.00  0.00           H  
HETATM   83  H43 UNL     1     -11.790   4.137   1.641  1.00  0.00           H  
HETATM   84  H44 UNL     1     -10.962   3.677   0.075  1.00  0.00           H  
HETATM   85  H45 UNL     1      -9.996   3.737   1.654  1.00  0.00           H  
HETATM   86  H46 UNL     1     -12.595   2.007   3.014  1.00  0.00           H  
HETATM   87  H47 UNL     1     -12.394   0.461   2.194  1.00  0.00           H  
HETATM   88  H48 UNL     1     -13.991   2.967   1.271  1.00  0.00           H  
HETATM   89  H49 UNL     1     -14.597   1.415   2.004  1.00  0.00           H  
HETATM   90  H50 UNL     1     -13.789   0.236  -0.175  1.00  0.00           H  
HETATM   91  H51 UNL     1     -14.738   0.304  -2.378  1.00  0.00           H  
HETATM   92  H52 UNL     1     -15.257   1.950  -3.060  1.00  0.00           H  
HETATM   93  H53 UNL     1     -13.492   1.458  -2.982  1.00  0.00           H  
HETATM   94  H54 UNL     1     -15.152   3.718  -0.122  1.00  0.00           H  
HETATM   95  H55 UNL     1     -13.674   4.080  -1.047  1.00  0.00           H  
HETATM   96  H56 UNL     1     -15.196   3.808  -1.938  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   11   56
CONECT   11   12   57
CONECT   12   13   14   14
CONECT   13   58   59   60
CONECT   14   15   61
CONECT   15   16   16   62
CONECT   16   17   63
CONECT   17   18   19   19
CONECT   18   64   65   66
CONECT   19   20   67
CONECT   20   21   21   68
CONECT   21   22   69
CONECT   22   23   23   70
CONECT   23   24   25
CONECT   24   71   72   73
CONECT   25   26   26   74
CONECT   26   27   75
CONECT   27   28   28   76
CONECT   28   29   30
CONECT   29   77   78   79
CONECT   30   31   31   80
CONECT   31   32   81
CONECT   32   33   33   82
CONECT   33   34   35
CONECT   34   83   84   85
CONECT   35   36   86   87
CONECT   36   37   88   89
CONECT   37   38   38   90
CONECT   38   39   40
CONECT   39   91   92   93
CONECT   40   94   95   96
END

HMDB0302034
     RDKit          3D
(13Z)-Lycopene
 96 95  0  0  0  0  0  0  0  0999 V2000
   13.4332    1.4480   -0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0453    0.9847    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0545   -0.1218    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6785    1.5575    1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6729    2.6368    1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4264    2.2273    2.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6666    1.1139    1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3233   -0.2525    1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4158    1.1286    1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7538   -0.0357    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5087   -0.1087    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9319   -1.3450   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7519   -2.5380   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104   -1.3998   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036   -2.5485   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -2.6071   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845   -3.8400   -1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224   -4.9507   -2.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789   -3.9423   -1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -2.9067   -1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632   -3.0608   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903   -2.0827   -0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461   -1.8418   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384   -3.6172   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259   -1.6407   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6195   -0.4298   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0287   -0.3709   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6749    0.8269   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6475    1.9292   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9024    1.0449    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9940    1.6601    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2627    1.1940    1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2468    2.0881    1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9848    3.5245    1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5041    1.5929    1.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7929    1.8510    1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9678    1.3272   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3124    2.0296   -1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4615    1.3740   -2.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5982    3.4635   -1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7061    0.7681   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7277    2.4944   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3439    1.4003   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5327   -1.0050   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5050   -0.3493    1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8855    0.1913   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0835    1.2552    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1285    3.5487    2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4462    3.0052    0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8035    3.1550    2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6669    1.9251    3.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2628   -0.2736    2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5023   -0.5844    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6564   -0.9717    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8890    2.0656    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3801   -0.9292    0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227    0.8110    0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3873   -3.1983   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0143   -3.0417    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7662   -2.1509   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0630   -0.4438   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4405   -3.4472   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -1.7187   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914   -5.7302   -2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479   -4.5861   -2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461   -5.4222   -1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609   -4.8784   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239   -1.9376   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616   -4.0841   -1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -1.0334   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749   -3.4620   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650   -3.5466   -2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5449   -4.0288   -0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7176   -2.4244   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0109    0.4117   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6078   -1.2339    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2492    1.8344   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2082    2.8587   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8585    1.9465    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3576   -0.1378    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7733    2.7399    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4903    0.1656    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7900    4.1369    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9621    3.6768    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9963    3.7365    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5948    2.0074    3.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3940    0.4605    2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9908    2.9669    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5973    1.4152    2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7893    0.2358   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7377    0.3043   -2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2568    1.9495   -3.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4918    1.4584   -2.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1522    3.7184   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6742    4.0799   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1963    3.8081   -1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  3
 38 39  1  0
 38 40  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 11 57  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 18 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  0
 21 69  1  0
 22 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 34 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 37 90  1  0
 39 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 40 96  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(13Z)-Lycopene	ChEBI
(13Z)-Psi,psi-carotene	ChEBI
(6E,8E,10E,12E,14Z,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-Octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene	ChEBI

Chemical Formula

C₄₀H₅₆

Average Molecular Weight

536.8726

Monoisotopic Molecular Weight

536.438201792

IUPAC Name

(6E,8E,10E,12E,14Z,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene

Traditional Name

(6E,8E,10E,12E,14Z,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H56/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/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21-,36-22+,37-27+,38-28+,39-29+,40-30+

InChI Key

OAIJSZIZWZSQBC-FZXCKFLSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Carotenes

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302034)

Food

Fruit

Tropical fruit

Guava (FooDB: FOOD00150)

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	9.16	ALOGPS
logP	11.93	ChemAxon
logS	-6.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	197.81 m³·mol⁻¹	ChemAxon
Polarizability	72.47 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
AllCCS	[M+H]+	237.013	32859911
AllCCS	[M+H-H2O]+	235.353	32859911
AllCCS	[M+Na]+	238.997	32859911
AllCCS	[M+NH4]+	238.554	32859911
AllCCS	[M-H]-	228.343	32859911
AllCCS	[M+Na-2H]-	230.205	32859911
AllCCS	[M+HCOO]-	232.399	32859911
DeepCCS	[M+H]+	251.56	30932474
DeepCCS	[M-H]-	249.664	30932474
DeepCCS	[M-2H]-	282.904	30932474
DeepCCS	[M+Na]+	257.293	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	50.6123 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.31 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	6453.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1515.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	591.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	1014.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	590.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1915.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1227.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	144.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	4383.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1573.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2194.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1754.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1079.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	590.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1340.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.9 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (13Z)-Lycopene 10V, Positive-QTOF	splash10-000i-0333490000-4e9a5975acd39d46ed6f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (13Z)-Lycopene 20V, Positive-QTOF	splash10-0012-1968510000-01d32351dab7917ce5d2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (13Z)-Lycopene 40V, Positive-QTOF	splash10-0159-4569500000-a5b112a0bf1e360b2480	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (13Z)-Lycopene 10V, Negative-QTOF	splash10-000i-0000090000-77adf3223ff2af4c4c1a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (13Z)-Lycopene 20V, Negative-QTOF	splash10-000i-0000090000-0b5e06bca49e37a860ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (13Z)-Lycopene 40V, Negative-QTOF	splash10-014i-1859480000-4c571e364bf31d6a314e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (13Z)-Lycopene 10V, Positive-QTOF	splash10-000i-2235970000-73fc43e90358e2cae371	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (13Z)-Lycopene 20V, Positive-QTOF	splash10-0fc1-2011900000-667641d02a3eee5d267d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (13Z)-Lycopene 40V, Positive-QTOF	splash10-0wb9-1223900000-52a07bb8af9e23809e6e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (13Z)-Lycopene 10V, Negative-QTOF	splash10-000i-0000090000-13589a3f961fdd9c0c6a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (13Z)-Lycopene 20V, Negative-QTOF	splash10-000i-0926580000-889c9c655f28c8c703c8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (13Z)-Lycopene 40V, Negative-QTOF	splash10-0gb9-0503910000-a80f0ec28aa2775d93e0	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001774

KNApSAcK ID

C00023252

Chemspider ID

4944595

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6440310

PDB ID

Not Available

ChEBI ID

177907

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

Not Available

Showing metabocard for (13Z)-Lycopene (HMDB0302034)

MOL for HMDB0302034 ((13Z)-Lycopene)

3D MOL for HMDB0302034 ((13Z)-Lycopene)

3D SDF for HMDB0302034 ((13Z)-Lycopene)

3D-SDF for HMDB0302034 ((13Z)-Lycopene)

PDB for HMDB0302034 ((13Z)-Lycopene)

3D PDB for HMDB0302034 ((13Z)-Lycopene)

SMILES for HMDB0302034 ((13Z)-Lycopene)

INCHI for HMDB0302034 ((13Z)-Lycopene)

Structure for HMDB0302034 ((13Z)-Lycopene)

3D Structure for HMDB0302034 ((13Z)-Lycopene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra