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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:40:43 UTC

Update Date

2022-03-07 02:54:14 UTC

HMDB ID

HMDB0034770

Secondary Accession Numbers

HMDB34770

Metabolite Identification

Common Name

6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate

Description

6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Based on a literature review a small amount of articles have been published on 6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate.

Structure

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


  Mrv0541 05061308032D          

 47 46  0  0  0  0            999 V2000
   -7.8375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2868    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
    2.0625   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   15.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    5.7158    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
    1.2375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    5.0013    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
    0.8250   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    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
    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
    0.8250    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   10.7171    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
   -2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.2868    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
    1.2375   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   15.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 15  2  0  0  0  0
 23 14  1  0  0  0  0
 24 14  1  0  0  0  0
 25 16  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  2  0  0  0  0
 29 17  1  0  0  0  0
 31 30  2  0  0  0  0
 33 32  1  0  0  0  0
 34  1  1  0  0  0  0
 34  2  1  0  0  0  0
 34 18  2  0  0  0  0
 35  3  1  0  0  0  0
 35 19  2  0  0  0  0
 35 22  1  0  0  0  0
 36  4  1  0  0  0  0
 36 20  2  0  0  0  0
 36 28  1  0  0  0  0
 37  5  1  0  0  0  0
 37 21  1  0  0  0  0
 37 23  2  0  0  0  0
 38  6  1  0  0  0  0
 38 24  1  0  0  0  0
 38 25  2  0  0  0  0
 39  7  1  0  0  0  0
 39 26  2  0  0  0  0
 39 30  1  0  0  0  0
 40  8  1  0  0  0  0
 40 27  1  0  0  0  0
 40 32  2  0  0  0  0
 41  9  1  0  0  0  0
 41 29  2  0  0  0  0
 42 31  1  0  0  0  0
 43 41  1  0  0  0  0
 44 42  2  0  0  0  0
 45 43  2  0  0  0  0
 46 10  1  0  0  0  0
 46 43  1  0  0  0  0
 47 33  1  0  0  0  0
 47 42  1  0  0  0  0
M  END

HMDB0034770
     RDKit          3D
6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate
107106  0  0  0  0  0  0  0  0999 V2000
   20.7109   -1.2538    1.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4873   -1.0939    1.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2531   -1.1332   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1807   -1.3303   -1.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8906   -0.9392   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6425   -0.9721   -2.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8673   -0.7386   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4884   -0.5348   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5533   -0.3739    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1627   -0.1642   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8972   -0.0820   -1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1946   -0.0440    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8184    0.1675    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8769    0.2429    1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    0.4715    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4663    0.6130    1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6066    0.5828    3.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378    0.6466    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876    0.8074    1.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323    0.8032    1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    0.9585    1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    1.1819    2.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365    0.7423    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232    0.8922    1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018    0.6276    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    0.2304   -0.9946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126    0.7760    0.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    0.4142   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6481    0.6652    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5575   -0.1994    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891   -1.6418    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8644    0.1562    1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0490   -0.3540    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2126    0.0718   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3388    0.6605   -1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4160    0.8589   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4490    1.0282   -2.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5270    0.3902   -3.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9141    0.6215   -3.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7862   -0.3966   -2.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3762   -1.7921   -3.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1724   -0.0989   -2.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7108   -0.7671   -1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9130   -0.4655   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3445    0.2250    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7429    0.7777    0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4272    0.4771    2.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1678   -0.2691    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6169   -1.8948    2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4267   -1.7603    1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5120   -1.3050   -2.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7890   -1.6222   -2.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4379    0.0897   -2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1022   -0.7146    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2772   -0.5315   -1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7558   -0.3888    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6905    0.6000   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9569    0.3474   -1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0647   -1.0604   -1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4180   -0.0999    1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822    0.2700   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1234    0.1453    2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206    0.5183   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0255    1.3705    3.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6519    0.7141    3.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2908   -0.4172    3.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    0.5091    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0099    0.9529    2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054    0.6509   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    0.6949    3.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472    2.2294    3.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    0.6021    3.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.4068   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2424    1.1444   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011   -0.5760   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516    1.7143    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5057   -1.8767   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4009   -2.2422    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2643   -2.0235   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8566    1.2638    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8770   -0.2107    2.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9663   -1.4838    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0024   -0.1947    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4165   -0.0760   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2797    1.4168   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9785    1.4138    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7849   -0.0881    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.4600   -0.0786    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.9597    1.4832    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 15 16  2  0
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 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
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 28 29  1  0
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 37 38  1  0
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  6 51  1  0
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M  END


  Mrv0541 05061308032D          

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 18 13  1  0  0  0  0
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 35  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0034770

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H60O4/c1-34(2)18-13-21-37(5)23-14-24-38(6)25-16-27-40(8)32-33-47-42(44)31-30-39(7)26-15-22-35(3)19-11-12-20-36(4)28-17-29-41(9)43(45)46-10/h11-12,15,17-20,22-23,25-26,28-32H,13-14,16,21,24,27,33H2,1-10H3/b12-11+,22-15+,28-17+,31-30+,35-19+,36-20+,37-23+,38-25+,39-26+,40-32+,41-29+

> <INCHI_KEY>
KJAWBWQJDQHEDL-KQTSZGLPSA-N

> <FORMULA>
C43H60O4

> <MOLECULAR_WEIGHT>
640.9341

> <EXACT_MASS>
640.449160408

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
81.70848322606875

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl 18-(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenedioate

> <ALOGPS_LOGP>
9.00

> <JCHEM_LOGP>
11.874073379666665

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.532246548941797

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
214.10450000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl 18-(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034770
     RDKit          3D
6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate
107106  0  0  0  0  0  0  0  0999 V2000
   20.7109   -1.2538    1.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4873   -1.0939    1.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2531   -1.1332   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1807   -1.3303   -1.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8906   -0.9392   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6425   -0.9721   -2.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8673   -0.7386   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4884   -0.5348   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5533   -0.3739    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1627   -0.1642   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8972   -0.0820   -1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1946   -0.0440    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8184    0.1675    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8769    0.2429    1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    0.4715    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4663    0.6130    1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6066    0.5828    3.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378    0.6466    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876    0.8074    1.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323    0.8032    1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    0.9585    1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    1.1819    2.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365    0.7423    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232    0.8922    1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018    0.6276    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    0.2304   -0.9946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126    0.7760    0.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    0.4142   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6481    0.6652    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5575   -0.1994    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0490   -0.3540    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2126    0.0718   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3388    0.6605   -1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4160    0.8589   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4490    1.0282   -2.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5270    0.3902   -3.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9141    0.6215   -3.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7862   -0.3966   -2.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3762   -1.7921   -3.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1724   -0.0989   -2.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7108   -0.7671   -1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9130   -0.4655   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3445    0.2250    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7429    0.7777    0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4272    0.4771    2.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1678   -0.2691    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4267   -1.7603    1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5120   -1.3050   -2.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7890   -1.6222   -2.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4379    0.0897   -2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1022   -0.7146    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4180   -0.0999    1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3206    0.5183   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0255    1.3705    3.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6519    0.7141    3.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2908   -0.4172    3.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0099    0.9529    2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054    0.6509   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    0.6949    3.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472    2.2294    3.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    0.6021    3.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.4068   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782    1.2238    2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424    1.1444   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011   -0.5760   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516    1.7143    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5057   -1.8767   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4009   -2.2422    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2643   -2.0235   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8566    1.2638    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8770   -0.2107    2.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9663   -1.4838    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0024   -0.1947    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4165   -0.0760   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2797    1.4168   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7849   -0.0881    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5512    2.1615   -2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4362    0.8840   -3.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.2826    1.6146   -2.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0009   -1.8999   -4.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5251   -2.1115   -2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2175   -2.4742   -3.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2740    1.0249   -2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8474   -0.3224   -3.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9239   -1.8520   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7388   -0.3283   -1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8806   -0.8555   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8912    1.2924    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4600   -0.0786    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9074    1.4715    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5964   -0.2512    2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0288    0.4643    2.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9597    1.4832    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  3
 45 46  1  0
 45 47  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  6 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  8 55  1  0
  9 56  1  0
 11 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  0
 13 61  1  0
 14 62  1  0
 15 63  1  0
 17 64  1  0
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 17 66  1  0
 18 67  1  0
 19 68  1  0
 20 69  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 31 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  0
 33 84  1  0
 34 85  1  0
 36 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 41 94  1  0
 41 95  1  0
 41 96  1  0
 42 97  1  0
 42 98  1  0
 43 99  1  0
 43100  1  0
 44101  1  0
 46102  1  0
 46103  1  0
 46104  1  0
 47105  1  0
 47106  1  0
 47107  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     -14.630  -9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.630  -6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  13.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850  20.005   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.010  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.850  25.340   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540  29.341   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.540  16.004   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.310  17.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.550  -6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.930  -4.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.540  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.310  22.673   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.320  -8.002   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.310  14.671   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.540  18.672   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.010  -6.668   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.310  12.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.310   9.336   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.540  21.339   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.540  24.006   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.310   6.668   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.540   5.335   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -13.860  -8.002   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.540  13.337   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.310  20.005   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.240  -5.335   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.540   8.002   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.310  25.340   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.540  26.674   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.850   4.001   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000  26.674   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.310  28.007   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
CONECT    1   34                                                            
CONECT    2   34                                                            
CONECT    3   35                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6   38                                                            
CONECT    7   39                                                            
CONECT    8   40                                                            
CONECT    9   41                                                            
CONECT   10   46                                                            
CONECT   11   12   19                                                       
CONECT   12   11   20                                                       
CONECT   13   18   21                                                       
CONECT   14   23   24                                                       
CONECT   15   22   26                                                       
CONECT   16   25   27                                                       
CONECT   17   28   29                                                       
CONECT   18   13   34                                                       
CONECT   19   11   35                                                       
CONECT   20   12   36                                                       
CONECT   21   13   37                                                       
CONECT   22   15   35                                                       
CONECT   23   14   37                                                       
CONECT   24   14   38                                                       
CONECT   25   16   38                                                       
CONECT   26   15   39                                                       
CONECT   27   16   40                                                       
CONECT   28   17   36                                                       
CONECT   29   17   41                                                       
CONECT   30   31   39                                                       
CONECT   31   30   42                                                       
CONECT   32   33   40                                                       
CONECT   33   32   47                                                       
CONECT   34    1    2   18                                                  
CONECT   35    3   19   22                                                  
CONECT   36    4   20   28                                                  
CONECT   37    5   21   23                                                  
CONECT   38    6   24   25                                                  
CONECT   39    7   26   30                                                  
CONECT   40    8   27   32                                                  
CONECT   41    9   29   43                                                  
CONECT   42   31   44   47                                                  
CONECT   43   41   45   46                                                  
CONECT   44   42                                                            
CONECT   45   43                                                            
CONECT   46   10   43                                                       
CONECT   47   33   42                                                       
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END

COMPND    HMDB0034770
HETATM    1  C1  UNL     1      20.711  -1.254   1.733  1.00  0.00           C  
HETATM    2  O1  UNL     1      19.487  -1.094   1.072  1.00  0.00           O  
HETATM    3  C2  UNL     1      19.253  -1.133  -0.271  1.00  0.00           C  
HETATM    4  O2  UNL     1      20.181  -1.330  -1.079  1.00  0.00           O  
HETATM    5  C3  UNL     1      17.891  -0.939  -0.821  1.00  0.00           C  
HETATM    6  C4  UNL     1      17.642  -0.972  -2.261  1.00  0.00           C  
HETATM    7  C5  UNL     1      16.867  -0.739  -0.017  1.00  0.00           C  
HETATM    8  C6  UNL     1      15.488  -0.535  -0.449  1.00  0.00           C  
HETATM    9  C7  UNL     1      14.553  -0.374   0.451  1.00  0.00           C  
HETATM   10  C8  UNL     1      13.163  -0.164  -0.031  1.00  0.00           C  
HETATM   11  C9  UNL     1      12.897  -0.082  -1.459  1.00  0.00           C  
HETATM   12  C10 UNL     1      12.195  -0.044   0.844  1.00  0.00           C  
HETATM   13  C11 UNL     1      10.818   0.167   0.450  1.00  0.00           C  
HETATM   14  C12 UNL     1       9.877   0.243   1.417  1.00  0.00           C  
HETATM   15  C13 UNL     1       8.478   0.472   0.931  1.00  0.00           C  
HETATM   16  C14 UNL     1       7.466   0.613   1.755  1.00  0.00           C  
HETATM   17  C15 UNL     1       7.607   0.583   3.210  1.00  0.00           C  
HETATM   18  C16 UNL     1       6.138   0.647   1.170  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.988   0.807   1.761  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.732   0.803   1.035  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.540   0.959   1.522  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.395   1.182   2.988  1.00  0.00           C  
HETATM   23  C21 UNL     1       1.337   0.742   0.709  1.00  0.00           C  
HETATM   24  C22 UNL     1       0.123   0.892   1.091  1.00  0.00           C  
HETATM   25  C23 UNL     1      -1.002   0.628   0.186  1.00  0.00           C  
HETATM   26  O3  UNL     1      -0.791   0.230  -0.995  1.00  0.00           O  
HETATM   27  O4  UNL     1      -2.313   0.776   0.562  1.00  0.00           O  
HETATM   28  C24 UNL     1      -3.370   0.414  -0.365  1.00  0.00           C  
HETATM   29  C25 UNL     1      -4.648   0.665   0.334  1.00  0.00           C  
HETATM   30  C26 UNL     1      -5.558  -0.199   0.632  1.00  0.00           C  
HETATM   31  C27 UNL     1      -5.389  -1.642   0.278  1.00  0.00           C  
HETATM   32  C28 UNL     1      -6.864   0.156   1.295  1.00  0.00           C  
HETATM   33  C29 UNL     1      -8.049  -0.354   0.562  1.00  0.00           C  
HETATM   34  C30 UNL     1      -8.213   0.072  -0.830  1.00  0.00           C  
HETATM   35  C31 UNL     1      -9.339   0.660  -1.286  1.00  0.00           C  
HETATM   36  C32 UNL     1     -10.416   0.859  -0.283  1.00  0.00           C  
HETATM   37  C33 UNL     1      -9.449   1.028  -2.702  1.00  0.00           C  
HETATM   38  C34 UNL     1     -10.527   0.390  -3.497  1.00  0.00           C  
HETATM   39  C35 UNL     1     -11.914   0.621  -3.081  1.00  0.00           C  
HETATM   40  C36 UNL     1     -12.786  -0.397  -2.952  1.00  0.00           C  
HETATM   41  C37 UNL     1     -12.376  -1.792  -3.222  1.00  0.00           C  
HETATM   42  C38 UNL     1     -14.172  -0.099  -2.559  1.00  0.00           C  
HETATM   43  C39 UNL     1     -14.711  -0.767  -1.351  1.00  0.00           C  
HETATM   44  C40 UNL     1     -13.913  -0.465  -0.155  1.00  0.00           C  
HETATM   45  C41 UNL     1     -14.344   0.225   0.884  1.00  0.00           C  
HETATM   46  C42 UNL     1     -15.743   0.778   0.918  1.00  0.00           C  
HETATM   47  C43 UNL     1     -13.427   0.477   2.045  1.00  0.00           C  
HETATM   48  H1  UNL     1      21.168  -0.269   2.005  1.00  0.00           H  
HETATM   49  H2  UNL     1      20.617  -1.895   2.636  1.00  0.00           H  
HETATM   50  H3  UNL     1      21.427  -1.760   1.065  1.00  0.00           H  
HETATM   51  H4  UNL     1      18.512  -1.305  -2.859  1.00  0.00           H  
HETATM   52  H5  UNL     1      16.789  -1.622  -2.547  1.00  0.00           H  
HETATM   53  H6  UNL     1      17.438   0.090  -2.580  1.00  0.00           H  
HETATM   54  H7  UNL     1      17.102  -0.715   1.049  1.00  0.00           H  
HETATM   55  H8  UNL     1      15.277  -0.532  -1.539  1.00  0.00           H  
HETATM   56  H9  UNL     1      14.756  -0.389   1.506  1.00  0.00           H  
HETATM   57  H10 UNL     1      13.690   0.600  -1.902  1.00  0.00           H  
HETATM   58  H11 UNL     1      11.957   0.347  -1.782  1.00  0.00           H  
HETATM   59  H12 UNL     1      13.065  -1.060  -1.967  1.00  0.00           H  
HETATM   60  H13 UNL     1      12.418  -0.100   1.911  1.00  0.00           H  
HETATM   61  H14 UNL     1      10.482   0.270  -0.549  1.00  0.00           H  
HETATM   62  H15 UNL     1      10.123   0.145   2.419  1.00  0.00           H  
HETATM   63  H16 UNL     1       8.321   0.518  -0.132  1.00  0.00           H  
HETATM   64  H17 UNL     1       7.026   1.370   3.750  1.00  0.00           H  
HETATM   65  H18 UNL     1       8.652   0.714   3.574  1.00  0.00           H  
HETATM   66  H19 UNL     1       7.291  -0.417   3.644  1.00  0.00           H  
HETATM   67  H20 UNL     1       6.065   0.509   0.078  1.00  0.00           H  
HETATM   68  H21 UNL     1       5.010   0.953   2.833  1.00  0.00           H  
HETATM   69  H22 UNL     1       3.805   0.651  -0.047  1.00  0.00           H  
HETATM   70  H23 UNL     1       1.435   0.695   3.285  1.00  0.00           H  
HETATM   71  H24 UNL     1       2.347   2.229   3.287  1.00  0.00           H  
HETATM   72  H25 UNL     1       3.184   0.602   3.513  1.00  0.00           H  
HETATM   73  H26 UNL     1       1.486   0.407  -0.341  1.00  0.00           H  
HETATM   74  H27 UNL     1      -0.078   1.224   2.101  1.00  0.00           H  
HETATM   75  H28 UNL     1      -3.242   1.144  -1.210  1.00  0.00           H  
HETATM   76  H29 UNL     1      -3.201  -0.576  -0.763  1.00  0.00           H  
HETATM   77  H30 UNL     1      -4.852   1.714   0.631  1.00  0.00           H  
HETATM   78  H31 UNL     1      -4.506  -1.877  -0.309  1.00  0.00           H  
HETATM   79  H32 UNL     1      -5.401  -2.242   1.236  1.00  0.00           H  
HETATM   80  H33 UNL     1      -6.264  -2.024  -0.325  1.00  0.00           H  
HETATM   81  H34 UNL     1      -6.857   1.264   1.396  1.00  0.00           H  
HETATM   82  H35 UNL     1      -6.877  -0.211   2.356  1.00  0.00           H  
HETATM   83  H36 UNL     1      -7.966  -1.484   0.567  1.00  0.00           H  
HETATM   84  H37 UNL     1      -9.002  -0.195   1.153  1.00  0.00           H  
HETATM   85  H38 UNL     1      -7.416  -0.076  -1.542  1.00  0.00           H  
HETATM   86  H39 UNL     1     -11.280   1.417  -0.710  1.00  0.00           H  
HETATM   87  H40 UNL     1      -9.979   1.414   0.585  1.00  0.00           H  
HETATM   88  H41 UNL     1     -10.785  -0.088   0.113  1.00  0.00           H  
HETATM   89  H42 UNL     1      -9.551   2.161  -2.713  1.00  0.00           H  
HETATM   90  H43 UNL     1      -8.436   0.884  -3.176  1.00  0.00           H  
HETATM   91  H44 UNL     1     -10.383   0.736  -4.564  1.00  0.00           H  
HETATM   92  H45 UNL     1     -10.345  -0.736  -3.604  1.00  0.00           H  
HETATM   93  H46 UNL     1     -12.283   1.615  -2.870  1.00  0.00           H  
HETATM   94  H47 UNL     1     -12.001  -1.900  -4.274  1.00  0.00           H  
HETATM   95  H48 UNL     1     -11.525  -2.111  -2.587  1.00  0.00           H  
HETATM   96  H49 UNL     1     -13.217  -2.474  -3.007  1.00  0.00           H  
HETATM   97  H50 UNL     1     -14.274   1.025  -2.476  1.00  0.00           H  
HETATM   98  H51 UNL     1     -14.847  -0.322  -3.452  1.00  0.00           H  
HETATM   99  H52 UNL     1     -14.924  -1.852  -1.501  1.00  0.00           H  
HETATM  100  H53 UNL     1     -15.739  -0.328  -1.162  1.00  0.00           H  
HETATM  101  H54 UNL     1     -12.881  -0.856  -0.091  1.00  0.00           H  
HETATM  102  H55 UNL     1     -15.891   1.292   1.880  1.00  0.00           H  
HETATM  103  H56 UNL     1     -16.460  -0.079   0.893  1.00  0.00           H  
HETATM  104  H57 UNL     1     -15.907   1.472   0.078  1.00  0.00           H  
HETATM  105  H58 UNL     1     -12.596  -0.251   2.023  1.00  0.00           H  
HETATM  106  H59 UNL     1     -14.029   0.464   2.952  1.00  0.00           H  
HETATM  107  H60 UNL     1     -12.960   1.483   1.897  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7    7
CONECT    6   51   52   53
CONECT    7    8   54
CONECT    8    9    9   55
CONECT    9   10   56
CONECT   10   11   12   12
CONECT   11   57   58   59
CONECT   12   13   60
CONECT   13   14   14   61
CONECT   14   15   62
CONECT   15   16   16   63
CONECT   16   17   18
CONECT   17   64   65   66
CONECT   18   19   19   67
CONECT   19   20   68
CONECT   20   21   21   69
CONECT   21   22   23
CONECT   22   70   71   72
CONECT   23   24   24   73
CONECT   24   25   74
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   29   75   76
CONECT   29   30   30   77
CONECT   30   31   32
CONECT   31   78   79   80
CONECT   32   33   81   82
CONECT   33   34   83   84
CONECT   34   35   35   85
CONECT   35   36   37
CONECT   36   86   87   88
CONECT   37   38   89   90
CONECT   38   39   91   92
CONECT   39   40   40   93
CONECT   40   41   42
CONECT   41   94   95   96
CONECT   42   43   97   98
CONECT   43   44   99  100
CONECT   44   45   45  101
CONECT   45   46   47
CONECT   46  102  103  104
CONECT   47  105  106  107
END

HMDB0034770
     RDKit          3D
6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate
107106  0  0  0  0  0  0  0  0999 V2000
   20.7109   -1.2538    1.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4873   -1.0939    1.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2531   -1.1332   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1807   -1.3303   -1.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8906   -0.9392   -0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6425   -0.9721   -2.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8673   -0.7386   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4884   -0.5348   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5533   -0.3739    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1627   -0.1642   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8972   -0.0820   -1.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1946   -0.0440    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8184    0.1675    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8769    0.2429    1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    0.4715    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4663    0.6130    1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6066    0.5828    3.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378    0.6466    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876    0.8074    1.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323    0.8032    1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    0.9585    1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    1.1819    2.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365    0.7423    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232    0.8922    1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018    0.6276    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7907    0.2304   -0.9946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126    0.7760    0.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    0.4142   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6481    0.6652    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5575   -0.1994    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891   -1.6418    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8644    0.1562    1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0490   -0.3540    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2126    0.0718   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3388    0.6605   -1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4160    0.8589   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4490    1.0282   -2.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5270    0.3902   -3.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9141    0.6215   -3.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7862   -0.3966   -2.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3762   -1.7921   -3.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1724   -0.0989   -2.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7108   -0.7671   -1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9130   -0.4655   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3445    0.2250    0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7429    0.7777    0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4272    0.4771    2.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1678   -0.2691    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6169   -1.8948    2.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4267   -1.7603    1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5120   -1.3050   -2.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7890   -1.6222   -2.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4379    0.0897   -2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1022   -0.7146    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2772   -0.5315   -1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7558   -0.3888    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6905    0.6000   -1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9569    0.3474   -1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0647   -1.0604   -1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4180   -0.0999    1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822    0.2700   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1234    0.1453    2.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206    0.5183   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0255    1.3705    3.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6519    0.7141    3.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2908   -0.4172    3.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    0.5091    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0099    0.9529    2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054    0.6509   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    0.6949    3.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472    2.2294    3.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    0.6021    3.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.4068   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782    1.2238    2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424    1.1444   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011   -0.5760   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516    1.7143    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5057   -1.8767   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4009   -2.2422    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2643   -2.0235   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8566    1.2638    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8770   -0.2107    2.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9663   -1.4838    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0024   -0.1947    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4165   -0.0760   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2797    1.4168   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9785    1.4138    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7849   -0.0881    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5512    2.1615   -2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4362    0.8840   -3.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3834    0.7360   -4.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3447   -0.7365   -3.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2826    1.6146   -2.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0009   -1.8999   -4.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5251   -2.1115   -2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2175   -2.4742   -3.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2740    1.0249   -2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8474   -0.3224   -3.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9239   -1.8520   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7388   -0.3283   -1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8806   -0.8555   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8912    1.2924    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4600   -0.0786    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9074    1.4715    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5964   -0.2512    2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0288    0.4643    2.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9597    1.4832    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  3
 45 46  1  0
 45 47  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  6 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  8 55  1  0
  9 56  1  0
 11 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  0
 13 61  1  0
 14 62  1  0
 15 63  1  0
 17 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 19 68  1  0
 20 69  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 31 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
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 33 83  1  0
 33 84  1  0
 34 85  1  0
 36 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 41 94  1  0
 41 95  1  0
 41 96  1  0
 42 97  1  0
 42 98  1  0
 43 99  1  0
 43100  1  0
 44101  1  0
 46102  1  0
 46103  1  0
 46104  1  0
 47105  1  0
 47106  1  0
 47107  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioic acid	Generator
1-Methyl 18-(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenedioic acid	HMDB

Chemical Formula

C₄₃H₆₀O₄

Average Molecular Weight

640.9341

Monoisotopic Molecular Weight

640.449160408

IUPAC Name

1-methyl 18-(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenedioate

Traditional Name

1-methyl 18-(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyloctadeca-2,4,6,8,10,12,14,16-octaenedioate

CAS Registry Number

247030-33-7

SMILES

COC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C

InChI Identifier

InChI=1S/C43H60O4/c1-34(2)18-13-21-37(5)23-14-24-38(6)25-16-27-40(8)32-33-47-42(44)31-30-39(7)26-15-22-35(3)19-11-12-20-36(4)28-17-29-41(9)43(45)46-10/h11-12,15,17-20,22-23,25-26,28-32H,13-14,16,21,24,27,33H2,1-10H3/b12-11+,22-15+,28-17+,31-30+,35-19+,36-20+,37-23+,38-25+,39-26+,40-32+,41-29+

InChI Key

KJAWBWQJDQHEDL-KQTSZGLPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Fatty alcohol ester
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034770)
Cell membrane (HMDB: HMDB0034770)

Cellular substructure

Extracellular (HMDB: HMDB0034770)
Membrane (HMDB: HMDB0034770)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034770)

Source

Endogenous

Endogenous (HMDB: HMDB0034770)

Animal

Animal (HMDB: HMDB0034770)

Exogenous

Food

Food (HMDB: HMDB0034770)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034770)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034770)

Cellular process

Cell signaling (HMDB: HMDB0034770)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034770)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034770)

Nutrient

Nutrient (HMDB: HMDB0034770)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034770)

Emulsifier (HMDB: HMDB0034770)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00031 g/L	ALOGPS
logP	9	ALOGPS
logP	11.87	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	214.1 m³·mol⁻¹	ChemAxon
Polarizability	81.71 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
DeepCCS	[M+H]+	264.765	30932474
DeepCCS	[M-H]-	262.94	30932474
DeepCCS	[M-2H]-	296.268	30932474
DeepCCS	[M+Na]+	270.371	30932474
AllCCS	[M+H]+	266.7	32859911
AllCCS	[M+H-H2O]+	265.6	32859911
AllCCS	[M+NH4]+	267.6	32859911
AllCCS	[M+Na]+	267.9	32859911
AllCCS	[M-H]-	245.2	32859911
AllCCS	[M+Na-2H]-	248.0	32859911
AllCCS	[M+HCOO]-	251.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate	COC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C	6212.8	Standard polar	33892256
6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate	COC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C	4827.8	Standard non polar	33892256
6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate	COC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C	4649.2	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 - 6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00bi-3392335000-67608ea0dcd234b65e58	2017-09-01	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate 10V, Positive-QTOF	splash10-0abd-0289038000-fa6f5b3374f12dce36f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate 20V, Positive-QTOF	splash10-00di-0393120000-b5bb12e2299c19779aa7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate 40V, Positive-QTOF	splash10-00di-0390110000-452339c9e116bfac654c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate 10V, Negative-QTOF	splash10-000j-0039007000-ad758bbb6c08042d5565	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate 20V, Negative-QTOF	splash10-014s-0029001000-c0fb7acc78249c6ff741	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate 40V, Negative-QTOF	splash10-0ab9-1069001000-7575da47a6fe83f2be35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate 10V, Positive-QTOF	splash10-05ec-0043096000-5b0b5e480e8b03fdf49b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate 20V, Positive-QTOF	splash10-001i-3240392000-ec2e1e16f47c4b0ced2d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate 40V, Positive-QTOF	splash10-00au-6950010000-21cc46b6e7f132a64203	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate 10V, Negative-QTOF	splash10-000i-0006039000-b5b10249d4bd54976724	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate 20V, Negative-QTOF	splash10-0a4r-1029043000-915961b257564bb8dd18	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate 40V, Negative-QTOF	splash10-0a4i-0049000000-5f9b6dc799885da17660	2021-09-23	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

FDB013323

KNApSAcK ID

C00023150

Chemspider ID

30777066

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15491080

PDB ID

Not Available

ChEBI ID

172782

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate (HMDB0034770)

MOL for HMDB0034770 (6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate)

3D MOL for HMDB0034770 (6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate)

3D SDF for HMDB0034770 (6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate)

3D-SDF for HMDB0034770 (6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate)

PDB for HMDB0034770 (6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate)

3D PDB for HMDB0034770 (6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate)

SMILES for HMDB0034770 (6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate)

INCHI for HMDB0034770 (6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate)

Structure for HMDB0034770 (6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate)

3D Structure for HMDB0034770 (6-Geranylgeranyl 8'-methyl 6,8'-diapocarotene-6,8'-dioate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra