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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:47:51 UTC

Update Date

2022-03-07 02:54:37 UTC

HMDB ID

HMDB0035776

Secondary Accession Numbers

HMDB35776

Metabolite Identification

Common Name

Prolycopene

Description

Prolycopene belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Based on a literature review a significant number of articles have been published on Prolycopene.

Structure

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

  Mrv0541 02241215332D          

 40 39  0  0  0  0            999 V2000
    0.5974   11.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   11.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263   11.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408   11.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   11.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697   11.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842   11.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5987   11.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3132   11.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   12.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697   12.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5987   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3132   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0276   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4566   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1710   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8855   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6000   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3145   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0289   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7434   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1710   11.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4579   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7434    9.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1723   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8868   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6013   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3158   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6013    9.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3158    9.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0302    9.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7447    9.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4592    9.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1736    9.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8881    9.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6026    9.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7447    8.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3171    9.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6026    8.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
  9 13  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END

HMDB0035776
     RDKit          3D
Prolycopene
 96 95  0  0  0  0  0  0  0  0999 V2000
  -15.1783    0.6430    1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4357    0.2942   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  2  4  2  3
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 40 96  1  0
M  END

  Mrv0541 02241215332D          

 40 39  0  0  0  0            999 V2000
    0.5974   11.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   11.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7408   11.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   11.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5987   11.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0276   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4566   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1710   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8855   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6000   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3145   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0289   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7434   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1710   11.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4579   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7434    9.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1723   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8868   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6013   10.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3158   10.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6013    9.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3158    9.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0302    9.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7447    9.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4592    9.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1736    9.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8881    9.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6026    9.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7447    8.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3171    9.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6026    8.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
  9 13  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035776

> <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-BYUNHUQQSA-N

> <FORMULA>
C40H56

> <MOLECULAR_WEIGHT>
536.8726

> <EXACT_MASS>
536.438201792

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
70.418361934838

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,8Z,10Z,12E,14E,16E,18E,20E,22Z,24Z,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>
197.80600000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prolycopene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035776
     RDKit          3D
Prolycopene
 96 95  0  0  0  0  0  0  0  0999 V2000
  -15.1783    0.6430    1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5734   -0.5320    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9622   -1.0897    1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8897   -1.1197   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5927   -0.8973   -0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7402    0.1134   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4357    0.2942   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4390    0.7246   -2.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2511    0.0696   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0299    0.2483   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8499    0.0585   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5129   -0.3529    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4517   -0.6629    2.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1985   -0.4760    1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762   -0.2202    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8793   -0.3771    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647   -0.1420   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610    0.2973   -1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528   -0.3362    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614   -0.1332   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749   -0.3152   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326   -0.0960   -1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474   -0.2842   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726   -0.7069    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499   -0.0476   -1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6492   -0.1882   -1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866    0.0633   -2.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9930   -0.0584   -1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9223    0.2601   -2.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3478   -0.4625   -0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5416   -0.6429   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7650   -0.4660   -0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9382   -0.7011   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8750   -1.1277    1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2028   -0.5333   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1301    0.5045   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5418    0.2020    1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2521    1.0435    2.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6682    0.7347    3.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5165    2.2920    1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2260    1.5326    0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9966    0.8709    2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2115    0.6274    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1809   -1.9740    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9525   -1.2814    2.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7395   -0.3311    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4603   -2.0255   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6656   -0.7437   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0060   -1.8842   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1683    1.1133   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5120   -0.2435    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4685    1.0329   -2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8217    1.6408   -2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0362   -0.0337   -2.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3634   -0.2324    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1256    0.5783   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0393    0.2633   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9663    0.2252    2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7829   -0.9334    2.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0127   -1.5749    1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9214   -0.7923    2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3212    0.0902   -0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376   -0.6932    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216   -0.5383   -2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    1.1405   -1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592    0.7202   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -0.6593    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177    0.1771   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059   -0.6296    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    0.2216   -2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041    0.0231    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946   -0.8559    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427   -1.6691    0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1796    0.2710   -2.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8122   -0.4946   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4046    0.3722   -3.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2703    0.5698   -3.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5189    1.1355   -2.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4293   -0.6604   -3.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5521   -0.6634    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6214   -0.9659    1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8982   -0.1651   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4934   -0.2935    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2368   -2.0530    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8778   -1.4680    1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0026   -0.2363   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7577   -1.5068   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7025    1.5346   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0579    0.4557   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0871   -0.7223    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5957   -0.3620    3.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7033    1.0925    3.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9256    1.2214    4.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5378    2.0047    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0716    2.9342    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3288    2.8550    2.7186 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       1.115  21.559   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.449  22.329   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.782  21.559   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.116  22.329   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.450  21.559   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.783  22.329   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.117  21.559   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.451  22.329   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.785  21.559   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.449  23.869   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.783  23.869   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.451  19.249   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.785  20.019   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.118  19.249   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.452  20.019   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.786  19.249   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.119  20.019   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.453  19.249   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.787  20.019   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.120  19.249   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.454  20.019   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.788  19.249   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.119  21.559   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.121  20.019   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.788  17.709   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.455  19.249   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.789  20.019   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.122  19.249   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.456  20.019   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.122  17.709   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.456  16.939   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.790  17.709   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.123  16.939   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.457  17.709   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      35.791  16.939   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      37.124  17.709   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      38.458  16.939   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      33.123  15.399   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      39.792  17.709   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      38.458  15.399   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   13                                                       
CONECT   10    2                                                            
CONECT   11    6                                                            
CONECT   12   13                                                            
CONECT   13    9   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   24   25                                                  
CONECT   23   17                                                            
CONECT   24   22   26                                                       
CONECT   25   22                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   39   40                                                  
CONECT   38   33                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

COMPND    HMDB0035776
HETATM    1  C1  UNL     1     -15.178   0.643   1.555  1.00  0.00           C  
HETATM    2  C2  UNL     1     -15.573  -0.532   0.785  1.00  0.00           C  
HETATM    3  C3  UNL     1     -16.962  -1.090   1.156  1.00  0.00           C  
HETATM    4  C4  UNL     1     -14.890  -1.120  -0.142  1.00  0.00           C  
HETATM    5  C5  UNL     1     -13.593  -0.897  -0.743  1.00  0.00           C  
HETATM    6  C6  UNL     1     -12.740   0.113  -0.100  1.00  0.00           C  
HETATM    7  C7  UNL     1     -11.436   0.294  -0.833  1.00  0.00           C  
HETATM    8  C8  UNL     1     -11.439   0.725  -2.233  1.00  0.00           C  
HETATM    9  C9  UNL     1     -10.251   0.070  -0.230  1.00  0.00           C  
HETATM   10  C10 UNL     1      -9.030   0.248  -0.948  1.00  0.00           C  
HETATM   11  C11 UNL     1      -7.850   0.059  -0.452  1.00  0.00           C  
HETATM   12  C12 UNL     1      -7.513  -0.353   0.865  1.00  0.00           C  
HETATM   13  C13 UNL     1      -8.452  -0.663   2.003  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.198  -0.476   1.120  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.176  -0.220   0.160  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.879  -0.377   0.531  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.765  -0.142  -0.369  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.861   0.297  -1.769  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.553  -0.336   0.125  1.00  0.00           C  
HETATM   20  C20 UNL     1      -0.361  -0.133  -0.684  1.00  0.00           C  
HETATM   21  C21 UNL     1       0.875  -0.315  -0.222  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.033  -0.096  -1.080  1.00  0.00           C  
HETATM   23  C23 UNL     1       3.247  -0.284  -0.591  1.00  0.00           C  
HETATM   24  C24 UNL     1       3.373  -0.707   0.797  1.00  0.00           C  
HETATM   25  C25 UNL     1       4.350  -0.048  -1.492  1.00  0.00           C  
HETATM   26  C26 UNL     1       5.649  -0.188  -1.167  1.00  0.00           C  
HETATM   27  C27 UNL     1       6.687   0.063  -2.110  1.00  0.00           C  
HETATM   28  C28 UNL     1       7.993  -0.058  -1.844  1.00  0.00           C  
HETATM   29  C29 UNL     1       8.922   0.260  -2.997  1.00  0.00           C  
HETATM   30  C30 UNL     1       8.348  -0.463  -0.538  1.00  0.00           C  
HETATM   31  C31 UNL     1       9.542  -0.643  -0.063  1.00  0.00           C  
HETATM   32  C32 UNL     1      10.765  -0.466  -0.778  1.00  0.00           C  
HETATM   33  C33 UNL     1      11.938  -0.701  -0.126  1.00  0.00           C  
HETATM   34  C34 UNL     1      11.875  -1.128   1.282  1.00  0.00           C  
HETATM   35  C35 UNL     1      13.203  -0.533  -0.847  1.00  0.00           C  
HETATM   36  C36 UNL     1      14.130   0.504  -0.297  1.00  0.00           C  
HETATM   37  C37 UNL     1      14.542   0.202   1.083  1.00  0.00           C  
HETATM   38  C38 UNL     1      14.252   1.043   2.053  1.00  0.00           C  
HETATM   39  C39 UNL     1      14.668   0.735   3.439  1.00  0.00           C  
HETATM   40  C40 UNL     1      13.516   2.292   1.774  1.00  0.00           C  
HETATM   41  H1  UNL     1     -15.226   1.533   0.877  1.00  0.00           H  
HETATM   42  H2  UNL     1     -15.997   0.871   2.322  1.00  0.00           H  
HETATM   43  H3  UNL     1     -14.211   0.627   2.050  1.00  0.00           H  
HETATM   44  H4  UNL     1     -17.181  -1.974   0.543  1.00  0.00           H  
HETATM   45  H5  UNL     1     -16.952  -1.281   2.246  1.00  0.00           H  
HETATM   46  H6  UNL     1     -17.740  -0.331   0.948  1.00  0.00           H  
HETATM   47  H7  UNL     1     -15.460  -2.025  -0.576  1.00  0.00           H  
HETATM   48  H8  UNL     1     -13.666  -0.744  -1.868  1.00  0.00           H  
HETATM   49  H9  UNL     1     -13.006  -1.884  -0.709  1.00  0.00           H  
HETATM   50  H10 UNL     1     -13.168   1.113  -0.039  1.00  0.00           H  
HETATM   51  H11 UNL     1     -12.512  -0.244   0.935  1.00  0.00           H  
HETATM   52  H12 UNL     1     -12.468   1.033  -2.551  1.00  0.00           H  
HETATM   53  H13 UNL     1     -10.822   1.641  -2.395  1.00  0.00           H  
HETATM   54  H14 UNL     1     -11.036  -0.034  -2.946  1.00  0.00           H  
HETATM   55  H15 UNL     1     -10.363  -0.232   0.765  1.00  0.00           H  
HETATM   56  H16 UNL     1      -9.126   0.578  -2.022  1.00  0.00           H  
HETATM   57  H17 UNL     1      -7.039   0.263  -1.211  1.00  0.00           H  
HETATM   58  H18 UNL     1      -8.966   0.225   2.360  1.00  0.00           H  
HETATM   59  H19 UNL     1      -7.783  -0.933   2.896  1.00  0.00           H  
HETATM   60  H20 UNL     1      -9.013  -1.575   1.814  1.00  0.00           H  
HETATM   61  H21 UNL     1      -5.921  -0.792   2.130  1.00  0.00           H  
HETATM   62  H22 UNL     1      -5.321   0.090  -0.859  1.00  0.00           H  
HETATM   63  H23 UNL     1      -3.738  -0.693   1.557  1.00  0.00           H  
HETATM   64  H24 UNL     1      -2.722  -0.538  -2.493  1.00  0.00           H  
HETATM   65  H25 UNL     1      -2.153   1.140  -1.996  1.00  0.00           H  
HETATM   66  H26 UNL     1      -3.859   0.720  -1.981  1.00  0.00           H  
HETATM   67  H27 UNL     1      -1.425  -0.659   1.171  1.00  0.00           H  
HETATM   68  H28 UNL     1      -0.418   0.177  -1.716  1.00  0.00           H  
HETATM   69  H29 UNL     1       1.006  -0.630   0.803  1.00  0.00           H  
HETATM   70  H30 UNL     1       1.873   0.222  -2.117  1.00  0.00           H  
HETATM   71  H31 UNL     1       2.904   0.023   1.516  1.00  0.00           H  
HETATM   72  H32 UNL     1       4.395  -0.856   1.178  1.00  0.00           H  
HETATM   73  H33 UNL     1       2.843  -1.669   0.994  1.00  0.00           H  
HETATM   74  H34 UNL     1       4.180   0.271  -2.528  1.00  0.00           H  
HETATM   75  H35 UNL     1       5.812  -0.495  -0.171  1.00  0.00           H  
HETATM   76  H36 UNL     1       6.405   0.372  -3.106  1.00  0.00           H  
HETATM   77  H37 UNL     1       8.270   0.570  -3.899  1.00  0.00           H  
HETATM   78  H38 UNL     1       9.519   1.136  -2.773  1.00  0.00           H  
HETATM   79  H39 UNL     1       9.429  -0.660  -3.273  1.00  0.00           H  
HETATM   80  H40 UNL     1       7.552  -0.663   0.212  1.00  0.00           H  
HETATM   81  H41 UNL     1       9.621  -0.966   1.023  1.00  0.00           H  
HETATM   82  H42 UNL     1      10.898  -0.165  -1.786  1.00  0.00           H  
HETATM   83  H43 UNL     1      11.493  -0.294   1.904  1.00  0.00           H  
HETATM   84  H44 UNL     1      11.237  -2.053   1.400  1.00  0.00           H  
HETATM   85  H45 UNL     1      12.878  -1.468   1.659  1.00  0.00           H  
HETATM   86  H46 UNL     1      13.003  -0.236  -1.911  1.00  0.00           H  
HETATM   87  H47 UNL     1      13.758  -1.507  -0.867  1.00  0.00           H  
HETATM   88  H48 UNL     1      13.703   1.535  -0.397  1.00  0.00           H  
HETATM   89  H49 UNL     1      15.058   0.456  -0.922  1.00  0.00           H  
HETATM   90  H50 UNL     1      15.087  -0.722   1.252  1.00  0.00           H  
HETATM   91  H51 UNL     1      14.596  -0.362   3.634  1.00  0.00           H  
HETATM   92  H52 UNL     1      15.703   1.093   3.662  1.00  0.00           H  
HETATM   93  H53 UNL     1      13.926   1.221   4.123  1.00  0.00           H  
HETATM   94  H54 UNL     1      12.538   2.005   1.306  1.00  0.00           H  
HETATM   95  H55 UNL     1      14.072   2.934   1.040  1.00  0.00           H  
HETATM   96  H56 UNL     1      13.329   2.855   2.719  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

HMDB0035776
     RDKit          3D
Prolycopene
 96 95  0  0  0  0  0  0  0  0999 V2000
  -15.1783    0.6430    1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5734   -0.5320    0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9622   -1.0897    1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8897   -1.1197   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5927   -0.8973   -0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7402    0.1134   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4357    0.2942   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4390    0.7246   -2.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2511    0.0696   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0299    0.2483   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8499    0.0585   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5129   -0.3529    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4517   -0.6629    2.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1985   -0.4760    1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762   -0.2202    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8793   -0.3771    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647   -0.1420   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610    0.2973   -1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528   -0.3362    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614   -0.1332   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749   -0.3152   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0326   -0.0960   -1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474   -0.2842   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726   -0.7069    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499   -0.0476   -1.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6492   -0.1882   -1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866    0.0633   -2.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9930   -0.0584   -1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9223    0.2601   -2.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3478   -0.4625   -0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5416   -0.6429   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7650   -0.4660   -0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9382   -0.7011   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8750   -1.1277    1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2028   -0.5333   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1301    0.5045   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5418    0.2020    1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2521    1.0435    2.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6682    0.7347    3.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5165    2.2920    1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2260    1.5326    0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9966    0.8709    2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2115    0.6274    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1809   -1.9740    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9525   -1.2814    2.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7395   -0.3311    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4603   -2.0255   -0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6656   -0.7437   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0060   -1.8842   -0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1683    1.1133   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5120   -0.2435    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4685    1.0329   -2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8217    1.6408   -2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0362   -0.0337   -2.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3634   -0.2324    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1256    0.5783   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0393    0.2633   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9663    0.2252    2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7829   -0.9334    2.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0127   -1.5749    1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9214   -0.7923    2.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3212    0.0902   -0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376   -0.6932    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216   -0.5383   -2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    1.1405   -1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592    0.7202   -1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -0.6593    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177    0.1771   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059   -0.6296    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    0.2216   -2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041    0.0231    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946   -0.8559    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427   -1.6691    0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1796    0.2710   -2.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8122   -0.4946   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4046    0.3722   -3.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2703    0.5698   -3.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5189    1.1355   -2.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4293   -0.6604   -3.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5521   -0.6634    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6214   -0.9659    1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8982   -0.1651   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4934   -0.2935    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2368   -2.0530    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8778   -1.4680    1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0026   -0.2363   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7577   -1.5068   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7025    1.5346   -0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0579    0.4557   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0871   -0.7223    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5957   -0.3620    3.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7033    1.0925    3.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9256    1.2214    4.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5378    2.0047    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0716    2.9342    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3288    2.8550    2.7186 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
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 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
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 27 76  1  0
 29 77  1  0
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 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
7,9,7',9'-Tetracis-lycopene	ChEBI
Tetra-cis-lycopene	ChEBI
7,9,7',9'-Tetra-cis-lycopene	Kegg
Lycopene	MeSH, HMDB
Lycopene, (cis)-isomer	MeSH, HMDB
Lycopene, (7-cis,7'-cis,9-cis,9'-cis)-isomer	MeSH, HMDB
Prolycopene	ChEBI
(7-cis,7'-cis,9-cis,9'-cis)-psi,psi-Carotene	HMDB
(7-cis,7'-cis,9-cis,9'-cis)-ψ,ψ-Carotene	HMDB
(7-cis,7’-cis,9-cis,9’-cis)-ψ,ψ-Carotene	HMDB
(7Z,7'Z,9Z,9'Z)-Lycopene	HMDB
(7Z,7’Z,9Z,9’Z)-Lycopene	HMDB
7-cis,9-cis,7'-cis,9'-cis-Lycopene	HMDB
7-cis,9-cis,7’-cis,9’-cis-Lycopene	HMDB
LYCOMATO	MeSH
LYC O mato	MeSH
Pro-lycopene	MeSH
all trans Lycopene	MeSH
Pro lycopene	MeSH

Chemical Formula

C₄₀H₅₆

Average Molecular Weight

536.8726

Monoisotopic Molecular Weight

536.438201792

IUPAC Name

(6E,8Z,10Z,12E,14E,16E,18E,20E,22Z,24Z,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

prolycopene

CAS Registry Number

2361-24-2

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-BYUNHUQQSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Carotenes

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

acyclic carotene (CHEBI:62466 )
C40 isoprenoids (tetraterpenes) (C15858 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035776)

Source

Endogenous

Endogenous (HMDB: HMDB0035776)

Plant

Animal

Animal (HMDB: HMDB0035776)

Exogenous

Food

Food (HMDB: HMDB0035776)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Exogenous (HMDB: HMDB0035776)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035776)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035776)

Lipid metabolism pathway (HMDB: HMDB0035776)

Cellular process

Cell signaling (HMDB: HMDB0035776)

Biochemical process

Lipid transport (HMDB: HMDB0035776)

Role

Biological role

Energy source (HMDB: HMDB0035776)

Industrial application

Manufacturing industry

Material processing agent

Solid material processing agent

Protective agent

Antioxidant (HMDB: HMDB0035776)

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035776)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	111 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.0e-13 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0004 g/L	ALOGPS
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	70.42 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	244.319	31661259
DarkChem	[M-H]-	239.506	31661259
DeepCCS	[M+H]+	243.639	30932474
DeepCCS	[M-H]-	241.762	30932474
DeepCCS	[M-2H]-	275.002	30932474
DeepCCS	[M+Na]+	249.245	30932474
AllCCS	[M+H]+	237.0	32859911
AllCCS	[M+H-H2O]+	235.4	32859911
AllCCS	[M+NH4]+	238.6	32859911
AllCCS	[M+Na]+	239.0	32859911
AllCCS	[M-H]-	228.3	32859911
AllCCS	[M+Na-2H]-	230.2	32859911
AllCCS	[M+HCOO]-	232.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prolycopene	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	5089.1	Standard polar	33892256
Prolycopene	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	4285.6	Standard non polar	33892256
Prolycopene	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	3938.3	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 - Prolycopene GC-MS (Non-derivatized) - 70eV, Positive	splash10-01b9-9111850000-7f5ee1d2f1f4dd233963	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 - Prolycopene 10V, Positive-QTOF	splash10-000i-0333490000-4e9a5975acd39d46ed6f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolycopene 20V, Positive-QTOF	splash10-0012-1968510000-01d32351dab7917ce5d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolycopene 40V, Positive-QTOF	splash10-0159-4569500000-a5b112a0bf1e360b2480	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolycopene 10V, Negative-QTOF	splash10-000i-0000090000-77adf3223ff2af4c4c1a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolycopene 20V, Negative-QTOF	splash10-000i-0000090000-0b5e06bca49e37a860ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolycopene 40V, Negative-QTOF	splash10-014i-1859480000-4c571e364bf31d6a314e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolycopene 10V, Positive-QTOF	splash10-000i-2235970000-73fc43e90358e2cae371	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolycopene 20V, Positive-QTOF	splash10-0fc1-2011900000-667641d02a3eee5d267d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolycopene 40V, Positive-QTOF	splash10-0wb9-1223900000-52a07bb8af9e23809e6e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolycopene 10V, Negative-QTOF	splash10-000i-0100090000-4ab68b33d589aeb3b2dd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolycopene 20V, Negative-QTOF	splash10-000i-0926580000-889c9c655f28c8c703c8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prolycopene 40V, Negative-QTOF	splash10-0gb9-0503910000-a80f0ec28aa2775d93e0	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10918539

PDB ID

Not Available

ChEBI ID

62466

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1851551

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 Prolycopene (HMDB0035776)

MOL for HMDB0035776 (Prolycopene)

3D MOL for HMDB0035776 (Prolycopene)

3D SDF for HMDB0035776 (Prolycopene)

3D-SDF for HMDB0035776 (Prolycopene)

PDB for HMDB0035776 (Prolycopene)

3D PDB for HMDB0035776 (Prolycopene)

SMILES for HMDB0035776 (Prolycopene)

INCHI for HMDB0035776 (Prolycopene)

Structure for HMDB0035776 (Prolycopene)

3D Structure for HMDB0035776 (Prolycopene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra