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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:26 UTC

Update Date

2022-03-07 02:53:30 UTC

HMDB ID

HMDB0032879

Secondary Accession Numbers

HMDB32879

Metabolite Identification

Common Name

all-trans-Carophyll yellow

Description

all-trans-Carophyll yellow 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 all-trans-Carophyll yellow.

Structure

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

  Mrv0541 05061306462D          

 34 34  0  0  0  0            999 V2000
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 11 10  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 23 22  2  0  0  0  0
 24 14  1  0  0  0  0
 25  2  1  0  0  0  0
 25 15  2  0  0  0  0
 25 17  1  0  0  0  0
 26  3  1  0  0  0  0
 26 16  2  0  0  0  0
 26 19  1  0  0  0  0
 27  4  1  0  0  0  0
 27 18  2  0  0  0  0
 27 22  1  0  0  0  0
 28  5  1  0  0  0  0
 28 21  1  0  0  0  0
 29  6  1  0  0  0  0
 29 20  2  0  0  0  0
 30 23  1  0  0  0  0
 30 28  2  0  0  0  0
 31 29  1  0  0  0  0
 32  7  1  0  0  0  0
 32  8  1  0  0  0  0
 32 24  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  2  0  0  0  0
 34  9  1  0  0  0  0
 34 31  1  0  0  0  0
M  END

HMDB0032879
     RDKit          3D
all-trans-Carophyll yellow
 78 78  0  0  0  0  0  0  0  0999 V2000
   14.0113   -0.1141    2.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8688   -0.3309    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6182    0.1742    0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4170   -0.3154    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3813   -1.2538    1.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1615    0.2612    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    1.3949   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0067   -0.1773    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    0.2567    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6005   -0.3297    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648    0.0608    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9401    1.2127   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816   -0.6707    0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383   -0.3174    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064   -1.0471    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223   -0.5917    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389   -1.1857    0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -2.3843    1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558   -0.5871    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062   -0.0363    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719    1.0846   -0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849    1.4470   -1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3489    2.6535   -1.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3332    0.6702   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5635    0.9939   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8159    0.3718   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9470    0.9952   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8021    2.2215   -1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2910    0.4757   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2803   -0.9821   -1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1467   -1.7317   -0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1091   -0.8550    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9187   -1.7497    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7464   -0.5164    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818   -0.2969    2.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3183    0.9266    2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8235   -0.8083    2.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9023   -1.4303    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6860    0.1714    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1506    1.3065   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2518    2.3694   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3449    1.4062   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0442   -1.0360    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5832    1.0970   -0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7816   -1.1794    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031    0.9483   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1630    1.8603   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090    1.8945   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -1.5040    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    0.5293   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909   -1.8778    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713    0.3065   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -2.2373    2.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377   -3.2162    1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379   -2.6876    2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5566   -0.4845    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349    1.6971   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763    3.1679   -2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802    2.3642   -2.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0717    3.3060   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854   -0.1705   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6133    1.9162   -1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2703    1.9737   -2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3042    2.9901   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7768    2.6457   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6602    0.6382    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0335    0.9457   -1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2517   -1.4937   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1671   -0.9540   -2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6193   -2.2822   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5550   -2.4852    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3448   -1.4784    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3904   -2.7685    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3392   -1.9647   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7398   -0.9906    1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8142    0.5511    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1274   -0.9651    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
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 22 24  1  0
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 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 26  1  0
  1 35  1  0
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  1 37  1  0
  2 38  1  0
  2 39  1  0
  7 40  1  0
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  8 43  1  0
  9 44  1  0
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 31 71  1  0
 31 72  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
M  END

  Mrv0541 05061306462D          

 34 34  0  0  0  0            999 V2000
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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
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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 11 10  2  0  0  0  0
 15 10  1  0  0  0  0
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 27  4  1  0  0  0  0
 27 18  2  0  0  0  0
 27 22  1  0  0  0  0
 28  5  1  0  0  0  0
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 29  6  1  0  0  0  0
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 31 29  1  0  0  0  0
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 32 24  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  2  0  0  0  0
 34  9  1  0  0  0  0
 34 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032879

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O2/c1-9-34-31(33)29(6)20-13-19-26(3)16-11-10-15-25(2)17-12-18-27(4)22-23-30-28(5)21-14-24-32(30,7)8/h10-13,15-20,22-23H,9,14,21,24H2,1-8H3/b11-10+,17-12+,19-13+,23-22+,25-15+,26-16+,27-18-,29-20+

> <INCHI_KEY>
GIRXTOSJOKKBHO-GUCZFGIOSA-N

> <FORMULA>
C32H44O2

> <MOLECULAR_WEIGHT>
460.6906

> <EXACT_MASS>
460.334130652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
59.15479769502074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (2E,4E,6E,8E,10E,12E,14Z,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate

> <ALOGPS_LOGP>
8.35

> <JCHEM_LOGP>
8.498177509333335

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.85775293795301

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
157.22200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2E,4E,6E,8E,10E,12E,14Z,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032879
     RDKit          3D
all-trans-Carophyll yellow
 78 78  0  0  0  0  0  0  0  0999 V2000
   14.0113   -0.1141    2.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8688   -0.3309    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6182    0.1742    0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4170   -0.3154    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3813   -1.2538    1.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1615    0.2612    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    1.3949   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0067   -0.1773    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    0.2567    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6005   -0.3297    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648    0.0608    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9401    1.2127   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816   -0.6707    0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383   -0.3174    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064   -1.0471    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223   -0.5917    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389   -1.1857    0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -2.3843    1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558   -0.5871    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062   -0.0363    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719    1.0846   -0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849    1.4470   -1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3489    2.6535   -1.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3332    0.6702   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5635    0.9939   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8159    0.3718   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9470    0.9952   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8021    2.2215   -1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2910    0.4757   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2803   -0.9821   -1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1467   -1.7317   -0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1091   -0.8550    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9187   -1.7497    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7464   -0.5164    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818   -0.2969    2.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3183    0.9266    2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8235   -0.8083    2.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9023   -1.4303    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6860    0.1714    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1506    1.3065   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2518    2.3694   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3449    1.4062   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0442   -1.0360    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5832    1.0970   -0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7816   -1.1794    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031    0.9483   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1630    1.8603   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090    1.8945   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -1.5040    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    0.5293   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909   -1.8778    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713    0.3065   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -2.2373    2.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377   -3.2162    1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379   -2.6876    2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495   -1.7977    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566   -0.4845    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349    1.6971   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763    3.1679   -2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802    2.3642   -2.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0717    3.3060   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854   -0.1705   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6133    1.9162   -1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2703    1.9737   -2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3042    2.9901   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7768    2.6457   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6602    0.6382    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0335    0.9457   -1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2517   -1.4937   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1671   -0.9540   -2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6193   -2.2822   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5550   -2.4852    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3448   -1.4784    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3904   -2.7685    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3392   -1.9647   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7398   -0.9906    1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8142    0.5511    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1274   -0.9651    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 26  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  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       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   32                                                            
CONECT    8   32                                                            
CONECT    9    1   34                                                       
CONECT   10   11   15                                                       
CONECT   11   10   16                                                       
CONECT   12   17   18                                                       
CONECT   13   19   20                                                       
CONECT   14   21   24                                                       
CONECT   15   10   25                                                       
CONECT   16   11   26                                                       
CONECT   17   12   25                                                       
CONECT   18   12   27                                                       
CONECT   19   13   26                                                       
CONECT   20   13   29                                                       
CONECT   21   14   28                                                       
CONECT   22   23   27                                                       
CONECT   23   22   30                                                       
CONECT   24   14   32                                                       
CONECT   25    2   15   17                                                  
CONECT   26    3   16   19                                                  
CONECT   27    4   18   22                                                  
CONECT   28    5   21   30                                                  
CONECT   29    6   20   31                                                  
CONECT   30   23   28   32                                                  
CONECT   31   29   33   34                                                  
CONECT   32    7    8   24   30                                             
CONECT   33   31                                                            
CONECT   34    9   31                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   68    0
END

COMPND    HMDB0032879
HETATM    1  C1  UNL     1      14.011  -0.114   2.271  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.869  -0.331   0.759  1.00  0.00           C  
HETATM    3  O1  UNL     1      12.618   0.174   0.314  1.00  0.00           O  
HETATM    4  C3  UNL     1      11.417  -0.315   0.752  1.00  0.00           C  
HETATM    5  O2  UNL     1      11.381  -1.254   1.577  1.00  0.00           O  
HETATM    6  C4  UNL     1      10.162   0.261   0.252  1.00  0.00           C  
HETATM    7  C5  UNL     1      10.212   1.395  -0.702  1.00  0.00           C  
HETATM    8  C6  UNL     1       9.007  -0.177   0.603  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.690   0.257   0.221  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.600  -0.330   0.656  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.265   0.061   0.312  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.940   1.213  -0.542  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.282  -0.671   0.822  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.938  -0.317   0.501  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.906  -1.047   0.981  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.622  -0.592   0.585  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.539  -1.186   0.935  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.366  -2.384   1.794  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.656  -0.587   0.457  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.706  -0.036   0.015  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.972   1.085  -0.786  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.185   1.447  -1.113  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.349   2.653  -1.966  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.333   0.670  -0.654  1.00  0.00           C  
HETATM   25  C23 UNL     1      -6.563   0.994  -0.945  1.00  0.00           C  
HETATM   26  C24 UNL     1      -7.816   0.372  -0.601  1.00  0.00           C  
HETATM   27  C25 UNL     1      -8.947   0.995  -1.057  1.00  0.00           C  
HETATM   28  C26 UNL     1      -8.802   2.221  -1.844  1.00  0.00           C  
HETATM   29  C27 UNL     1     -10.291   0.476  -0.775  1.00  0.00           C  
HETATM   30  C28 UNL     1     -10.280  -0.982  -1.190  1.00  0.00           C  
HETATM   31  C29 UNL     1      -9.147  -1.732  -0.602  1.00  0.00           C  
HETATM   32  C30 UNL     1      -8.109  -0.855   0.141  1.00  0.00           C  
HETATM   33  C31 UNL     1      -6.919  -1.750   0.427  1.00  0.00           C  
HETATM   34  C32 UNL     1      -8.746  -0.516   1.488  1.00  0.00           C  
HETATM   35  H1  UNL     1      13.082  -0.297   2.804  1.00  0.00           H  
HETATM   36  H2  UNL     1      14.318   0.927   2.451  1.00  0.00           H  
HETATM   37  H3  UNL     1      14.823  -0.808   2.602  1.00  0.00           H  
HETATM   38  H4  UNL     1      13.902  -1.430   0.561  1.00  0.00           H  
HETATM   39  H5  UNL     1      14.686   0.171   0.248  1.00  0.00           H  
HETATM   40  H6  UNL     1      11.151   1.306  -1.292  1.00  0.00           H  
HETATM   41  H7  UNL     1      10.252   2.369  -0.156  1.00  0.00           H  
HETATM   42  H8  UNL     1       9.345   1.406  -1.396  1.00  0.00           H  
HETATM   43  H9  UNL     1       9.044  -1.036   1.323  1.00  0.00           H  
HETATM   44  H10 UNL     1       7.583   1.097  -0.459  1.00  0.00           H  
HETATM   45  H11 UNL     1       6.782  -1.179   1.334  1.00  0.00           H  
HETATM   46  H12 UNL     1       4.603   0.948  -1.564  1.00  0.00           H  
HETATM   47  H13 UNL     1       4.163   1.860  -0.041  1.00  0.00           H  
HETATM   48  H14 UNL     1       5.809   1.895  -0.689  1.00  0.00           H  
HETATM   49  H15 UNL     1       4.507  -1.504   1.453  1.00  0.00           H  
HETATM   50  H16 UNL     1       2.706   0.529  -0.133  1.00  0.00           H  
HETATM   51  H17 UNL     1       2.091  -1.878   1.598  1.00  0.00           H  
HETATM   52  H18 UNL     1       0.471   0.307  -0.054  1.00  0.00           H  
HETATM   53  H19 UNL     1       0.325  -2.237   2.621  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.038  -3.216   1.130  1.00  0.00           H  
HETATM   55  H21 UNL     1      -1.338  -2.688   2.238  1.00  0.00           H  
HETATM   56  H22 UNL     1      -2.350  -1.798   0.393  1.00  0.00           H  
HETATM   57  H23 UNL     1      -3.557  -0.484   0.557  1.00  0.00           H  
HETATM   58  H24 UNL     1      -2.135   1.697  -1.175  1.00  0.00           H  
HETATM   59  H25 UNL     1      -3.376   3.168  -2.133  1.00  0.00           H  
HETATM   60  H26 UNL     1      -4.780   2.364  -2.947  1.00  0.00           H  
HETATM   61  H27 UNL     1      -5.072   3.306  -1.407  1.00  0.00           H  
HETATM   62  H28 UNL     1      -5.185  -0.170  -0.051  1.00  0.00           H  
HETATM   63  H29 UNL     1      -6.613   1.916  -1.575  1.00  0.00           H  
HETATM   64  H30 UNL     1      -8.270   1.974  -2.781  1.00  0.00           H  
HETATM   65  H31 UNL     1      -8.304   2.990  -1.242  1.00  0.00           H  
HETATM   66  H32 UNL     1      -9.777   2.646  -2.168  1.00  0.00           H  
HETATM   67  H33 UNL     1     -10.660   0.638   0.239  1.00  0.00           H  
HETATM   68  H34 UNL     1     -11.034   0.946  -1.510  1.00  0.00           H  
HETATM   69  H35 UNL     1     -11.252  -1.494  -1.004  1.00  0.00           H  
HETATM   70  H36 UNL     1     -10.167  -0.954  -2.322  1.00  0.00           H  
HETATM   71  H37 UNL     1      -8.619  -2.282  -1.420  1.00  0.00           H  
HETATM   72  H38 UNL     1      -9.555  -2.485   0.117  1.00  0.00           H  
HETATM   73  H39 UNL     1      -6.345  -1.478   1.323  1.00  0.00           H  
HETATM   74  H40 UNL     1      -7.390  -2.769   0.748  1.00  0.00           H  
HETATM   75  H41 UNL     1      -6.339  -1.965  -0.468  1.00  0.00           H  
HETATM   76  H42 UNL     1      -9.740  -0.991   1.622  1.00  0.00           H  
HETATM   77  H43 UNL     1      -8.814   0.551   1.686  1.00  0.00           H  
HETATM   78  H44 UNL     1      -8.127  -0.965   2.330  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    8    8
CONECT    7   40   41   42
CONECT    8    9   43
CONECT    9   10   10   44
CONECT   10   11   45
CONECT   11   12   13   13
CONECT   12   46   47   48
CONECT   13   14   49
CONECT   14   15   15   50
CONECT   15   16   51
CONECT   16   17   17   52
CONECT   17   18   19
CONECT   18   53   54   55
CONECT   19   20   20   56
CONECT   20   21   57
CONECT   21   22   22   58
CONECT   22   23   24
CONECT   23   59   60   61
CONECT   24   25   25   62
CONECT   25   26   63
CONECT   26   27   27   32
CONECT   27   28   29
CONECT   28   64   65   66
CONECT   29   30   67   68
CONECT   30   31   69   70
CONECT   31   32   71   72
CONECT   32   33   34
CONECT   33   73   74   75
CONECT   34   76   77   78
END

HMDB0032879
     RDKit          3D
all-trans-Carophyll yellow
 78 78  0  0  0  0  0  0  0  0999 V2000
   14.0113   -0.1141    2.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8688   -0.3309    0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6182    0.1742    0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4170   -0.3154    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3813   -1.2538    1.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1615    0.2612    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    1.3949   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0067   -0.1773    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    0.2567    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6005   -0.3297    0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648    0.0608    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9401    1.2127   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816   -0.6707    0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383   -0.3174    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064   -1.0471    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6223   -0.5917    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389   -1.1857    0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -2.3843    1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558   -0.5871    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062   -0.0363    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719    1.0846   -0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849    1.4470   -1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3489    2.6535   -1.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3332    0.6702   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5635    0.9939   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8159    0.3718   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9470    0.9952   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8021    2.2215   -1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2910    0.4757   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2803   -0.9821   -1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1467   -1.7317   -0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1091   -0.8550    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9187   -1.7497    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7464   -0.5164    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818   -0.2969    2.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3183    0.9266    2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8235   -0.8083    2.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9023   -1.4303    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6860    0.1714    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1506    1.3065   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2518    2.3694   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3449    1.4062   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0442   -1.0360    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5832    1.0970   -0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7816   -1.1794    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031    0.9483   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1630    1.8603   -0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8090    1.8945   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -1.5040    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    0.5293   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909   -1.8778    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713    0.3065   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -2.2373    2.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377   -3.2162    1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379   -2.6876    2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495   -1.7977    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566   -0.4845    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349    1.6971   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763    3.1679   -2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802    2.3642   -2.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0717    3.3060   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854   -0.1705   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6133    1.9162   -1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2703    1.9737   -2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3042    2.9901   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7768    2.6457   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6602    0.6382    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0335    0.9457   -1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2517   -1.4937   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1671   -0.9540   -2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6193   -2.2822   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5550   -2.4852    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3448   -1.4784    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3904   -2.7685    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3392   -1.9647   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7398   -0.9906    1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8142    0.5511    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1274   -0.9651    2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 26  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 18 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 33 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8'-apo-beta, Psi-carotenoid acid, ethyl ester	HMDB
all-trans Carophyll yellow	HMDB
beta-apo-8'-Carotenoic acid, ethyl ester	HMDB
C.I. FOOD orange 7	HMDB
Ethyl 8'-apo-beta, psi-carotenoate	HMDB
Ethyl 8'-apo-beta-caroten-8'-Oate	HMDB
FOOD Orange 7	HMDB
Ethyl (2E,4E,6E,8E,10E,12E,14Z)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid	Generator

Chemical Formula

C₃₂H₄₄O₂

Average Molecular Weight

460.6906

Monoisotopic Molecular Weight

460.334130652

IUPAC Name

ethyl (2E,4E,6E,8E,10E,12E,14Z,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate

Traditional Name

ethyl (2E,4E,6E,8E,10E,12E,14Z,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenoate

CAS Registry Number

1109-11-1

SMILES

CCOC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C32H44O2/c1-9-34-31(33)29(6)20-13-19-26(3)16-11-10-15-25(2)17-12-18-27(4)22-23-30-28(5)21-14-24-32(30,7)8/h10-13,15-20,22-23H,9,14,21,24H2,1-8H3/b11-10+,17-12+,19-13+,23-22+,25-15+,26-16+,27-18-,29-20+

InChI Key

GIRXTOSJOKKBHO-GUCZFGIOSA-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 acid ester
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032879)

Source

Endogenous

Endogenous (HMDB: HMDB0032879)

Animal

Animal (HMDB: HMDB0032879)

Exogenous

Food

Food (HMDB: HMDB0032879)

Exogenous (HMDB: HMDB0032879)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032879)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032879)

Lipid metabolism pathway (HMDB: HMDB0032879)

Cellular process

Cell signaling (HMDB: HMDB0032879)

Biochemical process

Lipid transport (HMDB: HMDB0032879)

Role

Biological role

Energy source (HMDB: HMDB0032879)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032879)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	137 - 138 °C	Not Available
Boiling Point	589.00 to 590.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	1.5e-08 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	11.158 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00062 g/L	ALOGPS
logP	8.35	ALOGPS
logP	8.5	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	157.22 m³·mol⁻¹	ChemAxon
Polarizability	59.15 Å³	ChemAxon
Number of Rings	1	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]+	223.382	31661259
DarkChem	[M-H]-	219.528	31661259
DeepCCS	[M+H]+	229.698	30932474
DeepCCS	[M-H]-	227.302	30932474
DeepCCS	[M-2H]-	260.188	30932474
DeepCCS	[M+Na]+	235.61	30932474
AllCCS	[M+H]+	224.5	32859911
AllCCS	[M+H-H2O]+	222.4	32859911
AllCCS	[M+NH4]+	226.4	32859911
AllCCS	[M+Na]+	226.9	32859911
AllCCS	[M-H]-	212.3	32859911
AllCCS	[M+Na-2H]-	214.4	32859911
AllCCS	[M+HCOO]-	216.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
all-trans-Carophyll yellow	CCOC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C	4510.4	Standard polar	33892256
all-trans-Carophyll yellow	CCOC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C	3785.4	Standard non polar	33892256
all-trans-Carophyll yellow	CCOC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C	3650.8	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 - all-trans-Carophyll yellow GC-MS (Non-derivatized) - 70eV, Positive	splash10-000j-3016900000-f91df66542ae03b9191d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - all-trans-Carophyll yellow GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - all-trans-Carophyll yellow 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 - all-trans-Carophyll yellow 10V, Positive-QTOF	splash10-03xr-0424900000-2e05bf6920502fcf9ecf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - all-trans-Carophyll yellow 20V, Positive-QTOF	splash10-0079-0589100000-a5bf8d7db813e885d57d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - all-trans-Carophyll yellow 40V, Positive-QTOF	splash10-002r-3975000000-c06c5047e296d29b224d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - all-trans-Carophyll yellow 10V, Negative-QTOF	splash10-0a4i-0000900000-55aa4cbd04ecbb78a9f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - all-trans-Carophyll yellow 20V, Negative-QTOF	splash10-0a4i-1003900000-922c430fb32ac945c585	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - all-trans-Carophyll yellow 40V, Negative-QTOF	splash10-006t-9118500000-aa1fb72d39c10e0fe392	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - all-trans-Carophyll yellow 10V, Negative-QTOF	splash10-0a4i-0104900000-0cafe0ead21c8941f62f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - all-trans-Carophyll yellow 20V, Negative-QTOF	splash10-0bu0-1009100000-32fce2dc33d10e4fbfbc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - all-trans-Carophyll yellow 40V, Negative-QTOF	splash10-00di-1009000000-639cf7495c3d306fc0f2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - all-trans-Carophyll yellow 10V, Positive-QTOF	splash10-029i-0238900000-23ec63c7b41e9bfe059d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - all-trans-Carophyll yellow 20V, Positive-QTOF	splash10-0019-1749300000-3fc8da8d2a25798836f4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - all-trans-Carophyll yellow 40V, Positive-QTOF	splash10-0019-1944000000-a56155a64a46c922963c	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

FDB010859

KNApSAcK ID

Not Available

Chemspider ID

30776956

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751340

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1365291

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 all-trans-Carophyll yellow (HMDB0032879)

MOL for HMDB0032879 (all-trans-Carophyll yellow)

3D MOL for HMDB0032879 (all-trans-Carophyll yellow)

3D SDF for HMDB0032879 (all-trans-Carophyll yellow)

3D-SDF for HMDB0032879 (all-trans-Carophyll yellow)

PDB for HMDB0032879 (all-trans-Carophyll yellow)

3D PDB for HMDB0032879 (all-trans-Carophyll yellow)

SMILES for HMDB0032879 (all-trans-Carophyll yellow)

INCHI for HMDB0032879 (all-trans-Carophyll yellow)

Structure for HMDB0032879 (all-trans-Carophyll yellow)

3D Structure for HMDB0032879 (all-trans-Carophyll yellow)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra