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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:12:54 UTC

Update Date

2022-03-07 02:54:05 UTC

HMDB ID

HMDB0034387

Secondary Accession Numbers

HMDB34387

Metabolite Identification

Common Name

trans-Geranylgeranylbixin

Description

trans-Geranylgeranylbixin 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 trans-Geranylgeranylbixin.

Structure

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


  Mrv0541 05061307462D          

 49 48  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
    4.5375   -6.4302    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
   -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
    2.0625   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.8579    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
   -0.4125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -5.7158    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
    3.7125   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    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
    5.7750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    3.3000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -7.8592    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
    1.2375   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.9500   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -4.2868    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
    2.4750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -7.1447    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
    1.2375   -6.4302    0.0000 O   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   -7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    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 16  2  0  0  0  0
 24 14  1  0  0  0  0
 25 14  1  0  0  0  0
 26 17  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 32 30  2  0  0  0  0
 33 31  2  0  0  0  0
 35 34  1  0  0  0  0
 36  1  1  0  0  0  0
 36  2  1  0  0  0  0
 36 18  2  0  0  0  0
 37  3  1  0  0  0  0
 37 19  2  0  0  0  0
 37 22  1  0  0  0  0
 38  4  1  0  0  0  0
 38 20  2  0  0  0  0
 38 23  1  0  0  0  0
 39  5  1  0  0  0  0
 39 21  1  0  0  0  0
 39 24  2  0  0  0  0
 40  6  1  0  0  0  0
 40 25  1  0  0  0  0
 40 26  2  0  0  0  0
 41  7  1  0  0  0  0
 41 27  2  0  0  0  0
 41 30  1  0  0  0  0
 42  8  1  0  0  0  0
 42 28  2  0  0  0  0
 42 31  1  0  0  0  0
 43  9  1  0  0  0  0
 43 29  1  0  0  0  0
 43 34  2  0  0  0  0
 44 32  1  0  0  0  0
 45 33  1  0  0  0  0
 46 44  2  0  0  0  0
 47 45  2  0  0  0  0
 48 10  1  0  0  0  0
 48 44  1  0  0  0  0
 49 35  1  0  0  0  0
 49 45  1  0  0  0  0
M  END

HMDB0034387
     RDKit          3D
trans-Geranylgeranylbixin
111110  0  0  0  0  0  0  0  0999 V2000
   18.5515    0.7748    1.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1331   -0.4266    1.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7214   -0.5563    1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0296    0.4200    1.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1845   -1.7304    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9039   -1.7949   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0674   -0.6606    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6419    0.7315   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7306   -0.6583   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9632   -1.8558   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6823   -1.7959   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8491   -0.6917   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1455    0.5716    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4942   -0.8722   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6645    0.1528   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7926    1.0723    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4786    2.3291    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753    2.7840    0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9253    4.1533    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730    1.7872    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908    0.9565   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825   -0.1260   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177   -0.1970   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -1.6153   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.9848   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    1.1461   -1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000    0.0999   -1.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -0.9930   -2.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359    0.2953   -1.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -0.7866   -2.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001   -1.9563   -1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995   -2.6383   -0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783   -3.8418   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5633   -2.2704   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7415   -1.9805    0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9314   -1.6214    1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1844   -1.4248    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6275   -1.6051   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2285   -1.1232    2.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8618    0.2008    1.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5425    0.3479    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4857    1.5013   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7642    2.7024    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1208    1.4843   -1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2948    2.4340   -1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0945    1.7217   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2030    1.1309   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0181    0.4172    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6746    1.1551   -1.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9116    1.5982    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679    0.9680    1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2623    0.7308    3.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8599   -2.6089    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5564   -2.7292   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6454    0.6397   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1671    0.7686   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1643    1.5655    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3213    0.3203    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5045   -2.8113   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2242   -2.8365   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1716    0.8811    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3852    1.3957    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8841    0.4491    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2803   -1.8692   -0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5872   -0.7310    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    0.7816   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1471    3.0191    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941    4.2423    1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501    4.9247    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936    4.1850    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118    2.7699   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    0.0273    0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -1.1892   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233   -1.7686   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5819   -2.3368   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072   -1.9454   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953    1.8892   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574    2.1069   -1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370   -0.5206   -2.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2219   -1.0250   -3.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431   -2.3078   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534   -4.6331   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -4.2220   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599   -3.5477    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8236   -1.5019   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1007   -3.1920   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353   -1.3373    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4078   -2.9752    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9787   -2.2437   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5873   -2.2582   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7713   -1.1262    3.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0280   -1.9259    2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6312    0.4247    2.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1553    1.0566    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2678    3.6226    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8285    2.8335    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4904    1.6387   -2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5781    0.4563   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.1809   -0.6488    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.0235    0.9226    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9529    2.2709   -2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6352    0.6087   -2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8533    0.9308   -2.5376 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
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 31 32  2  0
 32 33  1  0
 32 34  1  0
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M  END


  Mrv0541 05061307462D          

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M  END
> <DATABASE_ID>
HMDB0034387

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H62O4/c1-36(2)18-13-21-39(5)24-14-25-40(6)26-17-29-43(9)34-35-49-45(47)33-31-42(8)28-16-23-38(4)20-12-11-19-37(3)22-15-27-41(7)30-32-44(46)48-10/h11-12,15-16,18-20,22-24,26-28,30-34H,13-14,17,21,25,29,35H2,1-10H3/b12-11+,22-15-,23-16+,32-30-,33-31-,37-19+,38-20-,39-24+,40-26+,41-27-,42-28-,43-34-

> <INCHI_KEY>
DFRROFUPJNRAIP-UGJJRUAASA-N

> <FORMULA>
C45H62O4

> <MOLECULAR_WEIGHT>
666.9714

> <EXACT_MASS>
666.464810472

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
83.33019823387764

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl 20-(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl (2Z,4Z,6Z,8E,10E,12Z,14E,16Z,18Z)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate

> <ALOGPS_LOGP>
9.15

> <JCHEM_LOGP>
12.24909983533333

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5070091426294425

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
224.34800000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl 20-(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl (2Z,4Z,6Z,8E,10E,12Z,14E,16Z,18Z)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034387
     RDKit          3D
trans-Geranylgeranylbixin
111110  0  0  0  0  0  0  0  0999 V2000
   18.5515    0.7748    1.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1331   -0.4266    1.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7214   -0.5563    1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0296    0.4200    1.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1845   -1.7304    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9039   -1.7949   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0674   -0.6606    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6419    0.7315   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7306   -0.6583   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9632   -1.8558   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6823   -1.7959   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8491   -0.6917   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1455    0.5716    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4942   -0.8722   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6645    0.1528   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7926    1.0723    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4786    2.3291    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753    2.7840    0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9253    4.1533    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730    1.7872    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908    0.9565   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825   -0.1260   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177   -0.1970   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -1.6153   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.9848   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    1.1461   -1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000    0.0999   -1.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -0.9930   -2.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359    0.2953   -1.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3001   -1.9563   -1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995   -2.6383   -0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783   -3.8418   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5633   -2.2704   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7415   -1.9805    0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9314   -1.6214    1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1844   -1.4248    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6275   -1.6051   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2285   -1.1232    2.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8618    0.2008    1.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5425    0.3479    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4857    1.5013   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7642    2.7024    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1208    1.4843   -1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2948    2.4340   -1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0945    1.7217   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2030    1.1309   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0181    0.4172    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6746    1.1551   -1.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9116    1.5982    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679    0.9680    1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2623    0.7308    3.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8599   -2.6089    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1643    1.5655    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3213    0.3203    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5045   -2.8113   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2242   -2.8365   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1716    0.8811    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3852    1.3957    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8841    0.4491    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2803   -1.8692   -0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5872   -0.7310    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    0.7816   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1471    3.0191    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941    4.2423    1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501    4.9247    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936    4.1850    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118    2.7699   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    0.0273    0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -1.1892   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233   -1.7686   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5819   -2.3368   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072   -1.9454   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953    1.8892   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574    2.1069   -1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370   -0.5206   -2.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2219   -1.0250   -3.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431   -2.3078   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534   -4.6331   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -4.2220   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599   -3.5477    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8236   -1.5019   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1007   -3.1920   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353   -1.3373    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4078   -2.9752    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8126   -1.4505    2.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9787   -2.2437   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9391   -0.6997   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5873   -2.2582   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7713   -1.1262    3.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0280   -1.9259    2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6312    0.4247    2.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1553    1.0566    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0890   -0.5294    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6897    2.7567    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2678    3.6226    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8285    2.8335    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4904    1.6387   -2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5781    0.4563   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0041    3.3909   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8774    2.5722   -2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7086    1.7133    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1809   -0.6488    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4729    0.3765    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0235    0.9226    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9529    2.2709   -2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6352    0.6087   -2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8533    0.9308   -2.5376 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
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 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  3
 47 48  1  0
 47 49  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  5 53  1  0
  6 54  1  0
  8 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
 10 59  1  0
 11 60  1  0
 13 61  1  0
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 19 68  1  0
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 43 98  1  0
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 43100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
 45104  1  0
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 48108  1  0
 49109  1  0
 49110  1  0
 49111  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       8.470 -12.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.550  -6.668   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       3.850 -12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.770 -12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.550 -12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.780 -10.669   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       6.930 -14.671   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.470  -6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.310  -1.334   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      10.780 -13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.550  -9.336   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       8.470 -14.671   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.240  -8.002   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.160 -13.337   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.930  -6.668   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.850 -14.671   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.310 -14.671   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -13.860  -8.002   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.240 -13.337   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.780  -8.002   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.240  -5.335   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.620 -13.337   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.160  -5.335   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.540 -13.337   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.310 -12.003   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       3.850  -4.001   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000 -13.337   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
CONECT    1   36                                                            
CONECT    2   36                                                            
CONECT    3   37                                                            
CONECT    4   38                                                            
CONECT    5   39                                                            
CONECT    6   40                                                            
CONECT    7   41                                                            
CONECT    8   42                                                            
CONECT    9   43                                                            
CONECT   10   48                                                            
CONECT   11   12   19                                                       
CONECT   12   11   20                                                       
CONECT   13   18   21                                                       
CONECT   14   24   25                                                       
CONECT   15   22   27                                                       
CONECT   16   23   28                                                       
CONECT   17   26   29                                                       
CONECT   18   13   36                                                       
CONECT   19   11   37                                                       
CONECT   20   12   38                                                       
CONECT   21   13   39                                                       
CONECT   22   15   37                                                       
CONECT   23   16   38                                                       
CONECT   24   14   39                                                       
CONECT   25   14   40                                                       
CONECT   26   17   40                                                       
CONECT   27   15   41                                                       
CONECT   28   16   42                                                       
CONECT   29   17   43                                                       
CONECT   30   32   41                                                       
CONECT   31   33   42                                                       
CONECT   32   30   44                                                       
CONECT   33   31   45                                                       
CONECT   34   35   43                                                       
CONECT   35   34   49                                                       
CONECT   36    1    2   18                                                  
CONECT   37    3   19   22                                                  
CONECT   38    4   20   23                                                  
CONECT   39    5   21   24                                                  
CONECT   40    6   25   26                                                  
CONECT   41    7   27   30                                                  
CONECT   42    8   28   31                                                  
CONECT   43    9   29   34                                                  
CONECT   44   32   46   48                                                  
CONECT   45   33   47   49                                                  
CONECT   46   44                                                            
CONECT   47   45                                                            
CONECT   48   10   44                                                       
CONECT   49   35   45                                                       
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END

COMPND    HMDB0034387
HETATM    1  C1  UNL     1      18.552   0.775   1.919  1.00  0.00           C  
HETATM    2  O1  UNL     1      18.133  -0.427   1.247  1.00  0.00           O  
HETATM    3  C2  UNL     1      16.721  -0.556   1.009  1.00  0.00           C  
HETATM    4  O2  UNL     1      16.030   0.420   1.427  1.00  0.00           O  
HETATM    5  C3  UNL     1      16.184  -1.730   0.337  1.00  0.00           C  
HETATM    6  C4  UNL     1      14.904  -1.795  -0.093  1.00  0.00           C  
HETATM    7  C5  UNL     1      14.067  -0.661   0.035  1.00  0.00           C  
HETATM    8  C6  UNL     1      14.642   0.732  -0.410  1.00  0.00           C  
HETATM    9  C7  UNL     1      12.731  -0.658  -0.042  1.00  0.00           C  
HETATM   10  C8  UNL     1      11.963  -1.856  -0.284  1.00  0.00           C  
HETATM   11  C9  UNL     1      10.682  -1.796  -0.279  1.00  0.00           C  
HETATM   12  C10 UNL     1       9.849  -0.692  -0.020  1.00  0.00           C  
HETATM   13  C11 UNL     1      10.145   0.572   0.671  1.00  0.00           C  
HETATM   14  C12 UNL     1       8.494  -0.872  -0.310  1.00  0.00           C  
HETATM   15  C13 UNL     1       7.665   0.153  -0.094  1.00  0.00           C  
HETATM   16  C14 UNL     1       6.793   1.072   0.069  1.00  0.00           C  
HETATM   17  C15 UNL     1       6.479   2.329   0.546  1.00  0.00           C  
HETATM   18  C16 UNL     1       5.175   2.784   0.397  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.925   4.153   0.898  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.273   1.787   0.053  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.491   0.957  -0.242  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.683  -0.126  -0.568  1.00  0.00           C  
HETATM   23  C21 UNL     1       1.418  -0.197  -0.960  1.00  0.00           C  
HETATM   24  C22 UNL     1       0.975  -1.615  -1.193  1.00  0.00           C  
HETATM   25  C23 UNL     1       0.624   0.985  -0.957  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.600   1.146  -1.350  1.00  0.00           C  
HETATM   27  C25 UNL     1      -1.400   0.100  -1.928  1.00  0.00           C  
HETATM   28  O3  UNL     1      -1.126  -0.993  -2.412  1.00  0.00           O  
HETATM   29  O4  UNL     1      -2.836   0.295  -1.941  1.00  0.00           O  
HETATM   30  C26 UNL     1      -3.629  -0.787  -2.445  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.300  -1.956  -1.626  1.00  0.00           C  
HETATM   32  C28 UNL     1      -4.099  -2.638  -0.867  1.00  0.00           C  
HETATM   33  C29 UNL     1      -3.578  -3.842  -0.095  1.00  0.00           C  
HETATM   34  C30 UNL     1      -5.563  -2.270  -0.656  1.00  0.00           C  
HETATM   35  C31 UNL     1      -5.742  -1.980   0.786  1.00  0.00           C  
HETATM   36  C32 UNL     1      -6.931  -1.621   1.446  1.00  0.00           C  
HETATM   37  C33 UNL     1      -8.184  -1.425   1.151  1.00  0.00           C  
HETATM   38  C34 UNL     1      -8.628  -1.605  -0.249  1.00  0.00           C  
HETATM   39  C35 UNL     1      -9.229  -1.123   2.199  1.00  0.00           C  
HETATM   40  C36 UNL     1      -9.862   0.201   1.997  1.00  0.00           C  
HETATM   41  C37 UNL     1     -10.543   0.348   0.666  1.00  0.00           C  
HETATM   42  C38 UNL     1     -10.486   1.501  -0.012  1.00  0.00           C  
HETATM   43  C39 UNL     1      -9.764   2.702   0.470  1.00  0.00           C  
HETATM   44  C40 UNL     1     -11.121   1.484  -1.381  1.00  0.00           C  
HETATM   45  C41 UNL     1     -12.295   2.434  -1.236  1.00  0.00           C  
HETATM   46  C42 UNL     1     -13.095   1.722  -0.117  1.00  0.00           C  
HETATM   47  C43 UNL     1     -14.203   1.131  -0.453  1.00  0.00           C  
HETATM   48  C44 UNL     1     -15.018   0.417   0.550  1.00  0.00           C  
HETATM   49  C45 UNL     1     -14.675   1.155  -1.883  1.00  0.00           C  
HETATM   50  H1  UNL     1      17.912   1.598   1.472  1.00  0.00           H  
HETATM   51  H2  UNL     1      19.568   0.968   1.812  1.00  0.00           H  
HETATM   52  H3  UNL     1      18.262   0.731   3.024  1.00  0.00           H  
HETATM   53  H4  UNL     1      16.860  -2.609   0.222  1.00  0.00           H  
HETATM   54  H5  UNL     1      14.556  -2.729  -0.571  1.00  0.00           H  
HETATM   55  H6  UNL     1      15.645   0.640  -0.699  1.00  0.00           H  
HETATM   56  H7  UNL     1      14.167   0.769  -1.546  1.00  0.00           H  
HETATM   57  H8  UNL     1      14.164   1.565   0.011  1.00  0.00           H  
HETATM   58  H9  UNL     1      12.321   0.320   0.053  1.00  0.00           H  
HETATM   59  H10 UNL     1      12.505  -2.811  -0.498  1.00  0.00           H  
HETATM   60  H11 UNL     1      10.224  -2.837  -0.538  1.00  0.00           H  
HETATM   61  H12 UNL     1       9.172   0.881   1.225  1.00  0.00           H  
HETATM   62  H13 UNL     1      10.385   1.396   0.000  1.00  0.00           H  
HETATM   63  H14 UNL     1      10.884   0.449   1.505  1.00  0.00           H  
HETATM   64  H15 UNL     1       8.280  -1.869  -0.677  1.00  0.00           H  
HETATM   65  H16 UNL     1       6.587  -0.731   0.293  1.00  0.00           H  
HETATM   66  H17 UNL     1       6.054   0.782  -0.849  1.00  0.00           H  
HETATM   67  H18 UNL     1       7.147   3.019   1.085  1.00  0.00           H  
HETATM   68  H19 UNL     1       5.294   4.242   1.960  1.00  0.00           H  
HETATM   69  H20 UNL     1       5.250   4.925   0.221  1.00  0.00           H  
HETATM   70  H21 UNL     1       3.794   4.185   1.024  1.00  0.00           H  
HETATM   71  H22 UNL     1       3.212   2.770  -0.178  1.00  0.00           H  
HETATM   72  H23 UNL     1       4.408   0.027   0.391  1.00  0.00           H  
HETATM   73  H24 UNL     1       3.135  -1.189  -0.563  1.00  0.00           H  
HETATM   74  H25 UNL     1      -0.023  -1.769  -0.772  1.00  0.00           H  
HETATM   75  H26 UNL     1       1.582  -2.337  -0.495  1.00  0.00           H  
HETATM   76  H27 UNL     1       1.107  -1.945  -2.220  1.00  0.00           H  
HETATM   77  H28 UNL     1       1.095   1.889  -0.550  1.00  0.00           H  
HETATM   78  H29 UNL     1      -1.057   2.107  -1.220  1.00  0.00           H  
HETATM   79  H30 UNL     1      -4.637  -0.521  -2.608  1.00  0.00           H  
HETATM   80  H31 UNL     1      -3.222  -1.025  -3.490  1.00  0.00           H  
HETATM   81  H32 UNL     1      -2.243  -2.308  -1.620  1.00  0.00           H  
HETATM   82  H33 UNL     1      -4.353  -4.633  -0.170  1.00  0.00           H  
HETATM   83  H34 UNL     1      -2.644  -4.222  -0.606  1.00  0.00           H  
HETATM   84  H35 UNL     1      -3.360  -3.548   0.940  1.00  0.00           H  
HETATM   85  H36 UNL     1      -5.824  -1.502  -1.353  1.00  0.00           H  
HETATM   86  H37 UNL     1      -6.101  -3.192  -0.941  1.00  0.00           H  
HETATM   87  H38 UNL     1      -4.835  -1.337   1.150  1.00  0.00           H  
HETATM   88  H39 UNL     1      -5.408  -2.975   1.317  1.00  0.00           H  
HETATM   89  H40 UNL     1      -6.813  -1.450   2.624  1.00  0.00           H  
HETATM   90  H41 UNL     1      -7.979  -2.244  -0.879  1.00  0.00           H  
HETATM   91  H42 UNL     1      -8.939  -0.700  -0.787  1.00  0.00           H  
HETATM   92  H43 UNL     1      -9.587  -2.258  -0.209  1.00  0.00           H  
HETATM   93  H44 UNL     1      -8.771  -1.126   3.223  1.00  0.00           H  
HETATM   94  H45 UNL     1     -10.028  -1.926   2.233  1.00  0.00           H  
HETATM   95  H46 UNL     1     -10.631   0.425   2.789  1.00  0.00           H  
HETATM   96  H47 UNL     1      -9.155   1.057   2.104  1.00  0.00           H  
HETATM   97  H48 UNL     1     -11.089  -0.529   0.289  1.00  0.00           H  
HETATM   98  H49 UNL     1      -8.690   2.757   0.131  1.00  0.00           H  
HETATM   99  H50 UNL     1     -10.268   3.623   0.035  1.00  0.00           H  
HETATM  100  H51 UNL     1      -9.829   2.834   1.597  1.00  0.00           H  
HETATM  101  H52 UNL     1     -10.490   1.639  -2.238  1.00  0.00           H  
HETATM  102  H53 UNL     1     -11.578   0.456  -1.500  1.00  0.00           H  
HETATM  103  H54 UNL     1     -12.004   3.391  -0.813  1.00  0.00           H  
HETATM  104  H55 UNL     1     -12.877   2.572  -2.115  1.00  0.00           H  
HETATM  105  H56 UNL     1     -12.709   1.713   0.895  1.00  0.00           H  
HETATM  106  H57 UNL     1     -15.181  -0.649   0.209  1.00  0.00           H  
HETATM  107  H58 UNL     1     -14.473   0.377   1.511  1.00  0.00           H  
HETATM  108  H59 UNL     1     -16.024   0.923   0.627  1.00  0.00           H  
HETATM  109  H60 UNL     1     -14.953   2.271  -2.005  1.00  0.00           H  
HETATM  110  H61 UNL     1     -15.635   0.609  -2.030  1.00  0.00           H  
HETATM  111  H62 UNL     1     -13.853   0.931  -2.538  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   53
CONECT    6    7   54
CONECT    7    8    9    9
CONECT    8   55   56   57
CONECT    9   10   58
CONECT   10   11   11   59
CONECT   11   12   60
CONECT   12   13   14   14
CONECT   13   61   62   63
CONECT   14   15   64
CONECT   15   16   16   65
CONECT   16   17   66
CONECT   17   18   18   67
CONECT   18   19   20
CONECT   19   68   69   70
CONECT   20   21   21   71
CONECT   21   22   72
CONECT   22   23   23   73
CONECT   23   24   25
CONECT   24   74   75   76
CONECT   25   26   26   77
CONECT   26   27   78
CONECT   27   28   28   29
CONECT   29   30
CONECT   30   31   79   80
CONECT   31   32   32   81
CONECT   32   33   34
CONECT   33   82   83   84
CONECT   34   35   85   86
CONECT   35   36   87   88
CONECT   36   37   37   89
CONECT   37   38   39
CONECT   38   90   91   92
CONECT   39   40   93   94
CONECT   40   41   95   96
CONECT   41   42   42   97
CONECT   42   43   44
CONECT   43   98   99  100
CONECT   44   45  101  102
CONECT   45   46  103  104
CONECT   46   47   47  105
CONECT   47   48   49
CONECT   48  106  107  108
CONECT   49  109  110  111
END

HMDB0034387
     RDKit          3D
trans-Geranylgeranylbixin
111110  0  0  0  0  0  0  0  0999 V2000
   18.5515    0.7748    1.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1331   -0.4266    1.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7214   -0.5563    1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0296    0.4200    1.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1845   -1.7304    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9039   -1.7949   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0674   -0.6606    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6419    0.7315   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7306   -0.6583   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9632   -1.8558   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6823   -1.7959   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8491   -0.6917   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1455    0.5716    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4942   -0.8722   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6645    0.1528   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7926    1.0723    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4786    2.3291    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753    2.7840    0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9253    4.1533    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730    1.7872    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908    0.9565   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825   -0.1260   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177   -0.1970   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -1.6153   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.9848   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    1.1461   -1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000    0.0999   -1.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -0.9930   -2.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8359    0.2953   -1.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -0.7866   -2.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001   -1.9563   -1.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995   -2.6383   -0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5783   -3.8418   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5633   -2.2704   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7415   -1.9805    0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9314   -1.6214    1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1844   -1.4248    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6275   -1.6051   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2285   -1.1232    2.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8618    0.2008    1.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5425    0.3479    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4857    1.5013   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7642    2.7024    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1208    1.4843   -1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2948    2.4340   -1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0945    1.7217   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2030    1.1309   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0181    0.4172    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6746    1.1551   -1.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9116    1.5982    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679    0.9680    1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2623    0.7308    3.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8599   -2.6089    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5564   -2.7292   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6454    0.6397   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1671    0.7686   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1643    1.5655    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3213    0.3203    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5045   -2.8113   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2242   -2.8365   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1716    0.8811    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3852    1.3957    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8841    0.4491    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2803   -1.8692   -0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5872   -0.7310    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    0.7816   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1471    3.0191    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941    4.2423    1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501    4.9247    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936    4.1850    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118    2.7699   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    0.0273    0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -1.1892   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233   -1.7686   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5819   -2.3368   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072   -1.9454   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953    1.8892   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574    2.1069   -1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370   -0.5206   -2.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2219   -1.0250   -3.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431   -2.3078   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534   -4.6331   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -4.2220   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599   -3.5477    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8236   -1.5019   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1007   -3.1920   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353   -1.3373    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4078   -2.9752    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8126   -1.4505    2.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9787   -2.2437   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9391   -0.6997   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5873   -2.2582   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7713   -1.1262    3.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0280   -1.9259    2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6312    0.4247    2.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1553    1.0566    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0890   -0.5294    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6897    2.7567    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2678    3.6226    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8285    2.8335    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4904    1.6387   -2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5781    0.4563   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0041    3.3909   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8774    2.5722   -2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7086    1.7133    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1809   -0.6488    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4729    0.3765    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0235    0.9226    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9529    2.2709   -2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6352    0.6087   -2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8533    0.9308   -2.5376 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  3
 47 48  1  0
 47 49  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  5 53  1  0
  6 54  1  0
  8 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
 10 59  1  0
 11 60  1  0
 13 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 15 65  1  0
 16 66  1  0
 17 67  1  0
 19 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 21 72  1  0
 22 73  1  0
 24 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 26 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 33 82  1  0
 33 83  1  0
 33 84  1  0
 34 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  0
 38 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  0
 40 96  1  0
 41 97  1  0
 43 98  1  0
 43 99  1  0
 43100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
 45104  1  0
 46105  1  0
 48106  1  0
 48107  1  0
 48108  1  0
 49109  1  0
 49110  1  0
 49111  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Methyl 20-(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl (2Z,4Z,6Z,8E,10E,12Z,14E,16Z,18Z)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid	Generator

Chemical Formula

C₄₅H₆₂O₄

Average Molecular Weight

666.9714

Monoisotopic Molecular Weight

666.464810472

IUPAC Name

1-methyl 20-(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl (2Z,4Z,6Z,8E,10E,12Z,14E,16Z,18Z)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate

Traditional Name

1-methyl 20-(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl (2Z,4Z,6Z,8E,10E,12Z,14E,16Z,18Z)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate

CAS Registry Number

247030-35-9

SMILES

COC(=O)\C=C/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/C45H62O4/c1-36(2)18-13-21-39(5)24-14-25-40(6)26-17-29-43(9)34-35-49-45(47)33-31-42(8)28-16-23-38(4)20-12-11-19-37(3)22-15-27-41(7)30-32-44(46)48-10/h11-12,15-16,18-20,22-24,26-28,30-34H,13-14,17,21,25,29,35H2,1-10H3/b12-11+,22-15-,23-16+,32-30-,33-31-,37-19+,38-20-,39-24+,40-26+,41-27-,42-28-,43-34-

InChI Key

DFRROFUPJNRAIP-UGJJRUAASA-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: HMDB0034387)
Cell membrane (HMDB: HMDB0034387)

Cellular substructure

Extracellular (HMDB: HMDB0034387)
Membrane (HMDB: HMDB0034387)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034387)

Source

Endogenous

Endogenous (HMDB: HMDB0034387)

Animal

Animal (HMDB: HMDB0034387)

Exogenous

Food

Food (HMDB: HMDB0034387)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034387)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034387)

Cellular process

Cell signaling (HMDB: HMDB0034387)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034387)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034387)

Nutrient

Nutrient (HMDB: HMDB0034387)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034387)

Emulsifier (HMDB: HMDB0034387)

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	9.15	ALOGPS
logP	12.25	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	23	ChemAxon
Refractivity	224.35 m³·mol⁻¹	ChemAxon
Polarizability	83.33 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]+	264.856	30932474
DeepCCS	[M-H]-	263.031	30932474
DeepCCS	[M-2H]-	296.494	30932474
DeepCCS	[M+Na]+	270.512	30932474
AllCCS	[M+H]+	271.0	32859911
AllCCS	[M+H-H2O]+	270.0	32859911
AllCCS	[M+NH4]+	272.0	32859911
AllCCS	[M+Na]+	272.2	32859911
AllCCS	[M-H]-	249.0	32859911
AllCCS	[M+Na-2H]-	252.0	32859911
AllCCS	[M+HCOO]-	255.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
trans-Geranylgeranylbixin	COC(=O)\C=C/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	6742.4	Standard polar	33892256
trans-Geranylgeranylbixin	COC(=O)\C=C/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	5063.2	Standard non polar	33892256
trans-Geranylgeranylbixin	COC(=O)\C=C/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	4858.2	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 - trans-Geranylgeranylbixin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-4596257000-bb871fc5453d81e3fcd0	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 - trans-Geranylgeranylbixin 10V, Positive-QTOF	splash10-00rj-0055019000-c8d63e98377241f5f583	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Geranylgeranylbixin 20V, Positive-QTOF	splash10-00di-0495111000-79094de4db709cff8495	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Geranylgeranylbixin 40V, Positive-QTOF	splash10-00di-1293110000-7b5f8151e6debb643dd0	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Geranylgeranylbixin 10V, Negative-QTOF	splash10-016r-0038009000-e34c65e19f3ba990da38	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Geranylgeranylbixin 20V, Negative-QTOF	splash10-01td-0019001000-1811a49bbf3a3e3e4281	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Geranylgeranylbixin 40V, Negative-QTOF	splash10-08i1-1049000000-00648e11aec0e59e3483	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Geranylgeranylbixin 10V, Negative-QTOF	splash10-014i-0016029000-1d7fb20e7b88a8ffffd9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Geranylgeranylbixin 20V, Negative-QTOF	splash10-009x-3029033000-fb9412a0e6f04f94962d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Geranylgeranylbixin 40V, Negative-QTOF	splash10-0a4i-0019000000-ff864adb28e7740a16d4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Geranylgeranylbixin 10V, Positive-QTOF	splash10-00s2-0022097000-10aa7b8dfacbd7de4418	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Geranylgeranylbixin 20V, Positive-QTOF	splash10-0adi-1020194000-170fb2b43655ebaead7c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Geranylgeranylbixin 40V, Positive-QTOF	splash10-00ar-5950020000-0d1ba45471bb68c19418	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

FDB012772

KNApSAcK ID

Not Available

Chemspider ID

30777055

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751556

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
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 trans-Geranylgeranylbixin (HMDB0034387)

MOL for HMDB0034387 (trans-Geranylgeranylbixin)

3D MOL for HMDB0034387 (trans-Geranylgeranylbixin)

3D SDF for HMDB0034387 (trans-Geranylgeranylbixin)

3D-SDF for HMDB0034387 (trans-Geranylgeranylbixin)

PDB for HMDB0034387 (trans-Geranylgeranylbixin)

3D PDB for HMDB0034387 (trans-Geranylgeranylbixin)

SMILES for HMDB0034387 (trans-Geranylgeranylbixin)

INCHI for HMDB0034387 (trans-Geranylgeranylbixin)

Structure for HMDB0034387 (trans-Geranylgeranylbixin)

3D Structure for HMDB0034387 (trans-Geranylgeranylbixin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra