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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:22:06 UTC

Update Date

2022-03-07 02:56:02 UTC

HMDB ID

HMDB0039016

Secondary Accession Numbers

HMDB39016

Metabolite Identification

Common Name

Apo-8'-lycopenal

Description

Apo-8'-lycopenal belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Apo-8'-lycopenal.

Structure

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


  Mrv0541 05061310472D          

 31 30  0  0  0  0            999 V2000
    8.6625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22 13  2  0  0  0  0
 23 13  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 14  2  0  0  0  0
 26  3  1  0  0  0  0
 26 15  2  0  0  0  0
 26 18  1  0  0  0  0
 27  4  1  0  0  0  0
 27 16  2  0  0  0  0
 27 22  1  0  0  0  0
 28  5  1  0  0  0  0
 28 17  1  0  0  0  0
 28 19  2  0  0  0  0
 29  6  1  0  0  0  0
 29 20  2  0  0  0  0
 29 21  1  0  0  0  0
 30  7  1  0  0  0  0
 30 23  2  0  0  0  0
 30 24  1  0  0  0  0
 31 24  2  0  0  0  0
M  END

HMDB0039016
     RDKit          3D
Apo-8'-lycopenal
 71 70  0  0  0  0  0  0  0  0999 V2000
    8.0691    5.2025   -1.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6207    3.7874   -1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4768    2.7982   -1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359    3.4245   -2.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0878    2.0063   -2.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316    1.9144   -2.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927    0.6279   -2.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918   -0.3069   -3.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287    0.3300   -1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    1.0393   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169    0.6378    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637    1.0239    1.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906    2.1195    2.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503    0.2084    2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542    0.0144    3.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736   -0.9445    3.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -1.6274    3.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940   -1.8344    5.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6626   -2.2316    3.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8057   -3.0573    3.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4982   -3.2415    2.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378   -4.0784    2.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1136   -3.6417    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5574   -4.8461    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4832   -3.2238   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1830   -1.8875   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5400   -1.3069   -1.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3251   -0.0076   -2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6737    0.8078   -1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7343    0.5787   -3.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3066   -0.2058   -4.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1864    5.2668   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7185    5.6918   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5818    5.7839   -2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5581    3.1533   -1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4139    1.8086   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2367    2.7197   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    4.1685   -2.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3605    1.5092   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6463    1.4956   -3.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0453    2.5963   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4634    2.4146   -3.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424   -1.2501   -3.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184   -0.6998   -3.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968    0.0989   -4.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671   -0.6221   -1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036    2.0814   -0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9996   -0.4418    0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260    1.8068    3.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    2.7648    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614    2.7372    2.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705   -0.7040    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116    0.3858    4.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434   -1.1596    2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -2.8026    5.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -1.8763    5.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   -1.0091    5.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -2.0108    1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490   -3.4795    4.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495   -2.7089    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9321   -4.7375    2.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6960   -4.8642    1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9466   -5.5674    0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2126   -4.1670    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9929   -3.6803   -1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6156   -1.4169    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9795   -1.9091   -2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889    0.7773   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0992    1.8433   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9550    0.3383   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6287    1.5852   -3.6665 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
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
M  END


  Mrv0541 05061310472D          

 31 30  0  0  0  0            999 V2000
    8.6625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22 13  2  0  0  0  0
 23 13  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 14  2  0  0  0  0
 26  3  1  0  0  0  0
 26 15  2  0  0  0  0
 26 18  1  0  0  0  0
 27  4  1  0  0  0  0
 27 16  2  0  0  0  0
 27 22  1  0  0  0  0
 28  5  1  0  0  0  0
 28 17  1  0  0  0  0
 28 19  2  0  0  0  0
 29  6  1  0  0  0  0
 29 20  2  0  0  0  0
 29 21  1  0  0  0  0
 30  7  1  0  0  0  0
 30 23  2  0  0  0  0
 30 24  1  0  0  0  0
 31 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039016

> <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=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O/c1-25(2)14-10-17-28(5)19-12-21-29(6)20-11-18-26(3)15-8-9-16-27(4)22-13-23-30(7)24-31/h8-9,11-16,18-24H,10,17H2,1-7H3/b9-8+,18-11+,21-12+,22-13+,26-15+,27-16-,28-19-,29-20+,30-23+

> <INCHI_KEY>
AQXFMDSHWVVBIM-CUKPWAEMSA-N

> <FORMULA>
C30H40O

> <MOLECULAR_WEIGHT>
416.638

> <EXACT_MASS>
416.307915902

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.439126977815135

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6Z,8E,10E,12E,14E,16E,18Z)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenal

> <ALOGPS_LOGP>
7.76

> <JCHEM_LOGP>
8.007401272666668

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.168847587359038

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
149.87600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6Z,8E,10E,12E,14E,16E,18Z)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039016
     RDKit          3D
Apo-8'-lycopenal
 71 70  0  0  0  0  0  0  0  0999 V2000
    8.0691    5.2025   -1.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6207    3.7874   -1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4768    2.7982   -1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359    3.4245   -2.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0878    2.0063   -2.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316    1.9144   -2.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927    0.6279   -2.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918   -0.3069   -3.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287    0.3300   -1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    1.0393   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169    0.6378    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637    1.0239    1.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906    2.1195    2.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503    0.2084    2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542    0.0144    3.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736   -0.9445    3.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -1.6274    3.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940   -1.8344    5.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6626   -2.2316    3.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8057   -3.0573    3.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4982   -3.2415    2.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378   -4.0784    2.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1136   -3.6417    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5574   -4.8461    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4832   -3.2238   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1830   -1.8875   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5400   -1.3069   -1.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3251   -0.0076   -2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6737    0.8078   -1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7343    0.5787   -3.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3066   -0.2058   -4.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1864    5.2668   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7185    5.6918   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5818    5.7839   -2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5581    3.1533   -1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4139    1.8086   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2367    2.7197   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    4.1685   -2.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3605    1.5092   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6463    1.4956   -3.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0453    2.5963   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4634    2.4146   -3.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424   -1.2501   -3.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184   -0.6998   -3.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968    0.0989   -4.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671   -0.6221   -1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036    2.0814   -0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9996   -0.4418    0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260    1.8068    3.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    2.7648    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614    2.7372    2.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705   -0.7040    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116    0.3858    4.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434   -1.1596    2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -2.8026    5.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -1.8763    5.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   -1.0091    5.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -2.0108    1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490   -3.4795    4.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495   -2.7089    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9321   -4.7375    2.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6960   -4.8642    1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9466   -5.5674    0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2126   -4.1670    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9929   -3.6803   -1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6156   -1.4169    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9795   -1.9091   -2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889    0.7773   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0992    1.8433   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9550    0.3383   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6287    1.5852   -3.6665 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
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      16.170  -6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.170  -9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.550 -12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.930  -6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.470   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.090  -9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.470  -9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.860  -8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.240   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.550  -9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.240  -2.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.240 -10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.240  -8.002   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.400  -8.002   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.470  -1.334   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.780 -10.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.470  -6.668   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8    9   15                                                       
CONECT    9    8   16                                                       
CONECT   10   14   17                                                       
CONECT   11   18   20                                                       
CONECT   12   19   21                                                       
CONECT   13   22   23                                                       
CONECT   14   10   25                                                       
CONECT   15    8   26                                                       
CONECT   16    9   27                                                       
CONECT   17   10   28                                                       
CONECT   18   11   26                                                       
CONECT   19   12   28                                                       
CONECT   20   11   29                                                       
CONECT   21   12   29                                                       
CONECT   22   13   27                                                       
CONECT   23   13   30                                                       
CONECT   24   30   31                                                       
CONECT   25    1    2   14                                                  
CONECT   26    3   15   18                                                  
CONECT   27    4   16   22                                                  
CONECT   28    5   17   19                                                  
CONECT   29    6   20   21                                                  
CONECT   30    7   23   24                                                  
CONECT   31   24                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

COMPND    HMDB0039016
HETATM    1  C1  UNL     1       8.069   5.202  -1.800  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.621   3.787  -1.801  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.477   2.798  -1.120  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.536   3.424  -2.433  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.088   2.006  -2.429  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.632   1.914  -2.555  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.993   0.628  -2.666  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.092  -0.307  -3.765  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.229   0.330  -1.502  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.065   1.039  -0.386  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.317   0.638   0.579  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.864   1.024   1.898  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.191   2.119   2.790  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.950   0.208   2.407  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.154   0.014   3.578  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.774  -0.945   3.251  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.793  -1.627   3.900  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.094  -1.834   5.332  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.663  -2.232   3.131  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.806  -3.057   3.289  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.498  -3.242   2.258  1.00  0.00           C  
HETATM   22  C22 UNL     1      -5.738  -4.078   2.055  1.00  0.00           C  
HETATM   23  C23 UNL     1      -6.114  -3.642   0.864  1.00  0.00           C  
HETATM   24  C24 UNL     1      -7.557  -4.846   0.923  1.00  0.00           C  
HETATM   25  C25 UNL     1      -6.483  -3.224  -0.295  1.00  0.00           C  
HETATM   26  C26 UNL     1      -6.183  -1.888  -0.641  1.00  0.00           C  
HETATM   27  C27 UNL     1      -6.540  -1.307  -1.900  1.00  0.00           C  
HETATM   28  C28 UNL     1      -6.325  -0.008  -2.151  1.00  0.00           C  
HETATM   29  C29 UNL     1      -5.674   0.808  -1.042  1.00  0.00           C  
HETATM   30  C30 UNL     1      -6.734   0.579  -3.373  1.00  0.00           C  
HETATM   31  O1  UNL     1      -7.307  -0.206  -4.269  1.00  0.00           O  
HETATM   32  H1  UNL     1       9.186   5.267  -1.876  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.718   5.692  -0.863  1.00  0.00           H  
HETATM   34  H3  UNL     1       7.582   5.784  -2.623  1.00  0.00           H  
HETATM   35  H4  UNL     1       9.558   3.153  -1.183  1.00  0.00           H  
HETATM   36  H5  UNL     1       8.414   1.809  -1.601  1.00  0.00           H  
HETATM   37  H6  UNL     1       8.237   2.720  -0.046  1.00  0.00           H  
HETATM   38  H7  UNL     1       5.929   4.169  -2.972  1.00  0.00           H  
HETATM   39  H8  UNL     1       6.360   1.509  -1.456  1.00  0.00           H  
HETATM   40  H9  UNL     1       6.646   1.496  -3.251  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.045   2.596  -1.944  1.00  0.00           H  
HETATM   42  H11 UNL     1       4.463   2.415  -3.637  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.642  -1.250  -3.455  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.018  -0.700  -3.890  1.00  0.00           H  
HETATM   45  H14 UNL     1       4.497   0.099  -4.685  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.667  -0.622  -1.748  1.00  0.00           H  
HETATM   47  H16 UNL     1       3.504   2.081  -0.175  1.00  0.00           H  
HETATM   48  H17 UNL     1       2.000  -0.442   0.342  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.626   1.807   3.784  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.888   2.765   2.243  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.261   2.737   2.964  1.00  0.00           H  
HETATM   52  H21 UNL     1       0.971  -0.704   1.641  1.00  0.00           H  
HETATM   53  H22 UNL     1       0.112   0.386   4.490  1.00  0.00           H  
HETATM   54  H23 UNL     1      -0.643  -1.160   2.140  1.00  0.00           H  
HETATM   55  H24 UNL     1      -2.571  -2.803   5.577  1.00  0.00           H  
HETATM   56  H25 UNL     1      -1.137  -1.876   5.866  1.00  0.00           H  
HETATM   57  H26 UNL     1      -2.693  -1.009   5.790  1.00  0.00           H  
HETATM   58  H27 UNL     1      -2.428  -2.011   1.998  1.00  0.00           H  
HETATM   59  H28 UNL     1      -4.049  -3.480   4.262  1.00  0.00           H  
HETATM   60  H29 UNL     1      -4.149  -2.709   1.340  1.00  0.00           H  
HETATM   61  H30 UNL     1      -5.932  -4.737   2.788  1.00  0.00           H  
HETATM   62  H31 UNL     1      -7.696  -4.864   1.915  1.00  0.00           H  
HETATM   63  H32 UNL     1      -6.947  -5.567   0.439  1.00  0.00           H  
HETATM   64  H33 UNL     1      -8.213  -4.167   0.376  1.00  0.00           H  
HETATM   65  H34 UNL     1      -6.993  -3.680  -1.139  1.00  0.00           H  
HETATM   66  H35 UNL     1      -5.616  -1.417   0.181  1.00  0.00           H  
HETATM   67  H36 UNL     1      -6.979  -1.909  -2.707  1.00  0.00           H  
HETATM   68  H37 UNL     1      -4.589   0.777  -1.221  1.00  0.00           H  
HETATM   69  H38 UNL     1      -6.099   1.843  -1.156  1.00  0.00           H  
HETATM   70  H39 UNL     1      -5.955   0.338  -0.091  1.00  0.00           H  
HETATM   71  H40 UNL     1      -6.629   1.585  -3.667  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4    4
CONECT    3   35   36   37
CONECT    4    5   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8    9    9
CONECT    8   43   44   45
CONECT    9   10   46
CONECT   10   11   11   47
CONECT   11   12   48
CONECT   12   13   14   14
CONECT   13   49   50   51
CONECT   14   15   52
CONECT   15   16   16   53
CONECT   16   17   54
CONECT   17   18   19   19
CONECT   18   55   56   57
CONECT   19   20   58
CONECT   20   21   21   59
CONECT   21   22   60
CONECT   22   23   23   61
CONECT   23   24   25
CONECT   24   62   63   64
CONECT   25   26   26   65
CONECT   26   27   66
CONECT   27   28   28   67
CONECT   28   29   30
CONECT   29   68   69   70
CONECT   30   31   31   71
END

HMDB0039016
     RDKit          3D
Apo-8'-lycopenal
 71 70  0  0  0  0  0  0  0  0999 V2000
    8.0691    5.2025   -1.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6207    3.7874   -1.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4768    2.7982   -1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359    3.4245   -2.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0878    2.0063   -2.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316    1.9144   -2.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927    0.6279   -2.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918   -0.3069   -3.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287    0.3300   -1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    1.0393   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169    0.6378    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637    1.0239    1.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906    2.1195    2.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503    0.2084    2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542    0.0144    3.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736   -0.9445    3.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -1.6274    3.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940   -1.8344    5.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6626   -2.2316    3.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8057   -3.0573    3.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4982   -3.2415    2.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378   -4.0784    2.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1136   -3.6417    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5574   -4.8461    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4832   -3.2238   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1830   -1.8875   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5400   -1.3069   -1.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3251   -0.0076   -2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6737    0.8078   -1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7343    0.5787   -3.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3066   -0.2058   -4.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1864    5.2668   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7185    5.6918   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5818    5.7839   -2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5581    3.1533   -1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4139    1.8086   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2367    2.7197   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    4.1685   -2.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3605    1.5092   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6463    1.4956   -3.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0453    2.5963   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4634    2.4146   -3.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424   -1.2501   -3.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184   -0.6998   -3.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968    0.0989   -4.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671   -0.6221   -1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036    2.0814   -0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9996   -0.4418    0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260    1.8068    3.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    2.7648    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2614    2.7372    2.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705   -0.7040    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116    0.3858    4.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434   -1.1596    2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712   -2.8026    5.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -1.8763    5.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933   -1.0091    5.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -2.0108    1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490   -3.4795    4.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495   -2.7089    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9321   -4.7375    2.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6960   -4.8642    1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9466   -5.5674    0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2126   -4.1670    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9929   -3.6803   -1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6156   -1.4169    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9795   -1.9091   -2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889    0.7773   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0992    1.8433   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9550    0.3383   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6287    1.5852   -3.6665 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
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 26 66  1  0
 27 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,6,11,15,19,23-Hexamethyl-2,4,6,8,10,12,14,16,18,22-tetracosadecaenal	HMDB
8'-apo-Y-caroten-8'-al	HMDB
apo-3-Lycopenal	HMDB
Apo-8'-lycopenal	MeSH

Chemical Formula

C₃₀H₄₀O

Average Molecular Weight

416.638

Monoisotopic Molecular Weight

416.307915902

IUPAC Name

(2E,4E,6Z,8E,10E,12E,14E,16E,18Z)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenal

Traditional Name

(2E,4E,6Z,8E,10E,12E,14E,16E,18Z)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenal

CAS Registry Number

2213-22-1

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=O

InChI Identifier

InChI=1S/C30H40O/c1-25(2)14-10-17-28(5)19-12-21-29(6)20-11-18-26(3)15-8-9-16-27(4)22-13-23-30(7)24-31/h8-9,11-16,18-24H,10,17H2,1-7H3/b9-8+,18-11+,21-12+,22-13+,26-15+,27-16-,28-19-,29-20+,30-23+

InChI Key

AQXFMDSHWVVBIM-CUKPWAEMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Fatty aldehyde
Fatty acyl
Enal
Alpha,beta-unsaturated aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0039016)
Cell membrane (HMDB: HMDB0039016)

Cellular substructure

Extracellular (HMDB: HMDB0039016)
Membrane (HMDB: HMDB0039016)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039016)

Source

Endogenous

Endogenous (HMDB: HMDB0039016)

Plant

Plant (HMDB: HMDB0039016)

Animal

Animal (HMDB: HMDB0039016)

Exogenous

Food

Food (HMDB: HMDB0039016)

Vegetable

Fruit vegetable

Garden tomato (FooDB: FOOD00171)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039016)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039016)

Cellular process

Cell signaling (HMDB: HMDB0039016)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039016)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039016)

Nutrient

Nutrient (HMDB: HMDB0039016)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039016)

Emulsifier (HMDB: HMDB0039016)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	141 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00074 g/L	ALOGPS
logP	7.76	ALOGPS
logP	8.01	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	149.88 m³·mol⁻¹	ChemAxon
Polarizability	54.44 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]+	213.895	31661259
DarkChem	[M-H]-	214.209	31661259
DeepCCS	[M+H]+	217.176	30932474
DeepCCS	[M-H]-	214.819	30932474
DeepCCS	[M-2H]-	247.703	30932474
DeepCCS	[M+Na]+	223.27	30932474
AllCCS	[M+H]+	214.2	32859911
AllCCS	[M+H-H2O]+	211.8	32859911
AllCCS	[M+NH4]+	216.4	32859911
AllCCS	[M+Na]+	217.0	32859911
AllCCS	[M-H]-	191.5	32859911
AllCCS	[M+Na-2H]-	193.0	32859911
AllCCS	[M+HCOO]-	194.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Apo-8'-lycopenal	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=O	4492.2	Standard polar	33892256
Apo-8'-lycopenal	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=O	3452.4	Standard non polar	33892256
Apo-8'-lycopenal	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=O	3397.0	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 - Apo-8'-lycopenal GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-7229700000-377383d261a82b00674d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apo-8'-lycopenal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Apo-8'-lycopenal 10V, Positive-QTOF	splash10-014i-2548900000-5aee5520048074d20746	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-8'-lycopenal 20V, Positive-QTOF	splash10-001j-1597000000-f16c8b6f04e2c250cbc3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-8'-lycopenal 40V, Positive-QTOF	splash10-0v03-9588000000-79a738fbc610594b4a7a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-8'-lycopenal 10V, Negative-QTOF	splash10-014i-0000900000-97bbddb14eb976782896	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-8'-lycopenal 20V, Negative-QTOF	splash10-014i-0003900000-a109fa872fecc5017a3e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-8'-lycopenal 40V, Negative-QTOF	splash10-067j-4129000000-eba0ef83e1f520ce6f4d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-8'-lycopenal 10V, Negative-QTOF	splash10-014i-0004900000-13592bcb8583fd0f6865	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-8'-lycopenal 20V, Negative-QTOF	splash10-014i-0593600000-a41ea872e823b8cc401b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-8'-lycopenal 40V, Negative-QTOF	splash10-00l2-0449000000-2be600ab1a8909080ad5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-8'-lycopenal 10V, Positive-QTOF	splash10-014l-2049200000-333e4d7ee3c377f23145	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-8'-lycopenal 20V, Positive-QTOF	splash10-014i-6289000000-93dff249808f4eeb00dc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-8'-lycopenal 40V, Positive-QTOF	splash10-0uec-6953100000-268bf46209238d287aca	2021-09-24	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

FDB018511

KNApSAcK ID

C00023119

Chemspider ID

30777312

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752513

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
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Showing metabocard for Apo-8'-lycopenal (HMDB0039016)

MOL for HMDB0039016 (Apo-8'-lycopenal)

3D MOL for HMDB0039016 (Apo-8'-lycopenal)

3D SDF for HMDB0039016 (Apo-8'-lycopenal)

3D-SDF for HMDB0039016 (Apo-8'-lycopenal)

PDB for HMDB0039016 (Apo-8'-lycopenal)

3D PDB for HMDB0039016 (Apo-8'-lycopenal)

SMILES for HMDB0039016 (Apo-8'-lycopenal)

INCHI for HMDB0039016 (Apo-8'-lycopenal)

Structure for HMDB0039016 (Apo-8'-lycopenal)

3D Structure for HMDB0039016 (Apo-8'-lycopenal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra