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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:22:00 UTC

Update Date

2022-03-07 02:54:08 UTC

HMDB ID

HMDB0034514

Secondary Accession Numbers

HMDB34514

Metabolite Identification

Common Name

Germanicol cinnamate

Description

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

Structure

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


  Mrv0541 02241209132D          

 41 46  0  0  0  0            999 V2000
    3.9298    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141    2.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    2.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1742    2.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712   -1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733   -2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882   -2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -1.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -2.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END

HMDB0034514
     RDKit          3D
Germanicol cinnamate
 97102  0  0  0  0  0  0  0  0999 V2000
   -7.2946   -1.9061    1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8119   -0.4700    1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2425    0.1969    2.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3411   -0.4763    1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184   -0.4671    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -0.4721    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236   -0.8838    1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516   -0.8331    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6450    0.6233    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8494    0.5976    0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515    0.2247    2.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    1.8784    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355    1.7044    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    0.7849   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    0.5288   -0.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815    0.8204   -1.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4479    1.3410   -2.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1918    0.4916   -1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5342   -0.0584   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9050   -0.3841    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9688   -0.1592   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2849   -0.4932   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5524   -1.0687    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4924   -1.2992    1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2056   -0.9715    1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484   -0.5347   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9508   -1.1741   -2.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537   -1.4800    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -0.4359   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -0.1440   -1.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034    0.1566   -1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288    1.0190   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603    2.4813   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257    0.8439   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2235    1.8995    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008    1.1449   -1.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016    0.0462   -2.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4717   -0.4493   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7684   -1.9120   -1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7297    0.3340   -1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4504    0.3017    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9188   -2.0979    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4480   -2.6069    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9823   -2.1363    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1691   -0.3008    3.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4534    1.2677    2.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4833    0.0806    3.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7941   -0.4891    2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974   -1.2452   -0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7187   -0.2816    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7294   -1.9734    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862   -1.3500    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505   -1.4350   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504    1.2158    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    0.1453    2.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518   -0.7371    2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    1.0632    2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892    2.1832   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835    2.7121    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156    1.3391    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256    2.6989    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    1.2541   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9194    0.7282   -1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564   -0.2704    0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8123    0.2928   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1081   -0.3072   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5605   -1.3332    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7220   -1.7533    2.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3850   -1.1640    2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0662   -1.3547   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918   -2.1627   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7289   -0.4823   -2.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328   -1.9639   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -2.3087    0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456   -0.9154    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -1.4365    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203   -1.0329   -2.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.6948   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    0.7616   -2.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568   -0.7512   -1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227    2.5572   -1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493    2.9751   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423    3.1015   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828    2.5222    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5658    1.4445    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179    2.5937    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2493    2.0650   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337    1.3881   -2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9468   -0.7919   -2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1340    0.4763   -2.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3553   -2.1934   -2.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4261   -2.6016   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8741   -2.0253   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4203   -0.0542   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4946    1.3832   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5002   -0.0986    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6062    1.3635    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
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 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
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 41  2  1  0
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 39 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
M  END


  Mrv0541 02241209132D          

 41 46  0  0  0  0            999 V2000
    3.9298    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0725   -1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6449    2.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1742    2.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3575   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9137   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9298   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449   -1.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9298   -2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
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 19 24  1  0  0  0  0
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 29 30  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034514

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(=O)\C=C\C6=CC=CC=C6)C(C)(C)C5CCC34C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H56O2/c1-34(2)22-23-36(5)24-25-38(7)28(29(36)26-34)15-16-31-37(6)20-19-32(35(3,4)30(37)18-21-39(31,38)8)41-33(40)17-14-27-12-10-9-11-13-27/h9-14,17,26,28,30-32H,15-16,18-25H2,1-8H3/b17-14+

> <INCHI_KEY>
WWIUVLNRTOHDES-SAPNQHFASA-N

> <FORMULA>
C39H56O2

> <MOLECULAR_WEIGHT>
556.8607

> <EXACT_MASS>
556.428031036

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
69.15345830275331

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12b,13,14,14a,14b-icosahydropicen-3-yl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
8.95

> <JCHEM_LOGP>
10.437031552333334

> <ALOGPS_LOGS>
-7.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.817623869751724

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
171.47499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.55e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12b,13,14,14a-tetradecahydropicen-3-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034514
     RDKit          3D
Germanicol cinnamate
 97102  0  0  0  0  0  0  0  0999 V2000
   -7.2946   -1.9061    1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8119   -0.4700    1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2425    0.1969    2.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3411   -0.4763    1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184   -0.4671    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -0.4721    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236   -0.8838    1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6450    0.6233    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       7.336   3.645   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.336   2.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.001   1.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.669   2.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.334   1.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.334  -0.205   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.669  -0.975   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.003   3.645   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.003   2.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.670   1.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.003   0.565   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.670  -0.205   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.336  -0.975   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.001  -0.205   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.001  -1.745   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.669  -2.515   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.334  -3.285   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.002  -2.515   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.002  -0.975   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.002   0.565   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.680   5.596   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.670   4.415   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.659   5.596   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.667  -0.205   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.668  -0.975   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.668  -2.515   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.000  -3.285   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.323  -4.464   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.667  -3.285   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.658  -4.464   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.439  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.334  -2.515   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.666  -3.285   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.334  -0.975   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.001  -2.515   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.336  -3.285   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.670  -2.518   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.003  -3.285   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.003  -4.825   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.670  -5.596   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.336  -4.825   0.000  0.00  0.00           C+0
CONECT    1    2   22                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   19                                                  
CONECT    7    6   14   16   31                                             
CONECT    8    9   22                                                       
CONECT    9    8   10                                                       
CONECT   10    2    9   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14    3    7   13   15                                             
CONECT   15   14                                                            
CONECT   16    7   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   29                                                  
CONECT   19    6   18   20   24                                             
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22    1    8   21   23                                             
CONECT   23   22                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   32                                                       
CONECT   28   29                                                            
CONECT   29   18   26   28   30                                             
CONECT   30   29                                                            
CONECT   31    7                                                            
CONECT   32   27   33   34                                                  
CONECT   33   32   35                                                       
CONECT   34   32                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   36   40                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

COMPND    HMDB0034514
HETATM    1  C1  UNL     1      -7.295  -1.906   1.471  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.812  -0.470   1.391  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.242   0.197   2.706  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.341  -0.476   1.371  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.718  -0.467   0.222  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.257  -0.472   0.115  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.524  -0.884   1.358  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.052  -0.833   0.922  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.645   0.623   0.632  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.849   0.598   0.635  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.251   0.225   2.060  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.530   1.878   0.310  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.036   1.704   0.409  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.451   0.785  -0.692  1.00  0.00           C  
HETATM   15  O1  UNL     1       4.841   0.529  -0.540  1.00  0.00           O  
HETATM   16  C15 UNL     1       5.781   0.820  -1.484  1.00  0.00           C  
HETATM   17  O2  UNL     1       5.448   1.341  -2.554  1.00  0.00           O  
HETATM   18  C16 UNL     1       7.192   0.492  -1.175  1.00  0.00           C  
HETATM   19  C17 UNL     1       7.534  -0.058  -0.040  1.00  0.00           C  
HETATM   20  C18 UNL     1       8.905  -0.384   0.274  1.00  0.00           C  
HETATM   21  C19 UNL     1       9.969  -0.159  -0.559  1.00  0.00           C  
HETATM   22  C20 UNL     1      11.285  -0.493  -0.209  1.00  0.00           C  
HETATM   23  C21 UNL     1      11.552  -1.069   1.007  1.00  0.00           C  
HETATM   24  C22 UNL     1      10.492  -1.299   1.852  1.00  0.00           C  
HETATM   25  C23 UNL     1       9.206  -0.972   1.507  1.00  0.00           C  
HETATM   26  C24 UNL     1       2.748  -0.535  -0.617  1.00  0.00           C  
HETATM   27  C25 UNL     1       2.951  -1.174  -2.004  1.00  0.00           C  
HETATM   28  C26 UNL     1       3.454  -1.480   0.341  1.00  0.00           C  
HETATM   29  C27 UNL     1       1.270  -0.436  -0.377  1.00  0.00           C  
HETATM   30  C28 UNL     1       0.631  -0.144  -1.683  1.00  0.00           C  
HETATM   31  C29 UNL     1      -0.803   0.157  -1.737  1.00  0.00           C  
HETATM   32  C30 UNL     1      -1.329   1.019  -0.611  1.00  0.00           C  
HETATM   33  C31 UNL     1      -1.160   2.481  -0.993  1.00  0.00           C  
HETATM   34  C32 UNL     1      -2.826   0.844  -0.410  1.00  0.00           C  
HETATM   35  C33 UNL     1      -3.223   1.900   0.630  1.00  0.00           C  
HETATM   36  C34 UNL     1      -3.601   1.145  -1.657  1.00  0.00           C  
HETATM   37  C35 UNL     1      -4.502   0.046  -2.121  1.00  0.00           C  
HETATM   38  C36 UNL     1      -5.472  -0.449  -1.072  1.00  0.00           C  
HETATM   39  C37 UNL     1      -5.768  -1.912  -1.428  1.00  0.00           C  
HETATM   40  C38 UNL     1      -6.730   0.334  -1.001  1.00  0.00           C  
HETATM   41  C39 UNL     1      -7.450   0.302   0.286  1.00  0.00           C  
HETATM   42  H1  UNL     1      -7.919  -2.098   2.374  1.00  0.00           H  
HETATM   43  H2  UNL     1      -6.448  -2.607   1.531  1.00  0.00           H  
HETATM   44  H3  UNL     1      -7.982  -2.136   0.606  1.00  0.00           H  
HETATM   45  H4  UNL     1      -8.169  -0.301   3.096  1.00  0.00           H  
HETATM   46  H5  UNL     1      -7.453   1.268   2.568  1.00  0.00           H  
HETATM   47  H6  UNL     1      -6.483   0.081   3.490  1.00  0.00           H  
HETATM   48  H7  UNL     1      -4.794  -0.489   2.305  1.00  0.00           H  
HETATM   49  H8  UNL     1      -2.997  -1.245  -0.667  1.00  0.00           H  
HETATM   50  H9  UNL     1      -2.719  -0.282   2.240  1.00  0.00           H  
HETATM   51  H10 UNL     1      -2.729  -1.973   1.508  1.00  0.00           H  
HETATM   52  H11 UNL     1      -0.386  -1.350   1.599  1.00  0.00           H  
HETATM   53  H12 UNL     1      -1.051  -1.435  -0.036  1.00  0.00           H  
HETATM   54  H13 UNL     1      -1.050   1.216   1.486  1.00  0.00           H  
HETATM   55  H14 UNL     1       0.356   0.145   2.749  1.00  0.00           H  
HETATM   56  H15 UNL     1       1.752  -0.737   2.130  1.00  0.00           H  
HETATM   57  H16 UNL     1       1.824   1.063   2.561  1.00  0.00           H  
HETATM   58  H17 UNL     1       1.389   2.183  -0.769  1.00  0.00           H  
HETATM   59  H18 UNL     1       1.283   2.712   1.008  1.00  0.00           H  
HETATM   60  H19 UNL     1       3.416   1.339   1.347  1.00  0.00           H  
HETATM   61  H20 UNL     1       3.526   2.699   0.220  1.00  0.00           H  
HETATM   62  H21 UNL     1       3.322   1.254  -1.707  1.00  0.00           H  
HETATM   63  H22 UNL     1       7.919   0.728  -1.930  1.00  0.00           H  
HETATM   64  H23 UNL     1       6.756  -0.270   0.675  1.00  0.00           H  
HETATM   65  H24 UNL     1       9.812   0.293  -1.531  1.00  0.00           H  
HETATM   66  H25 UNL     1      12.108  -0.307  -0.882  1.00  0.00           H  
HETATM   67  H26 UNL     1      12.560  -1.333   1.295  1.00  0.00           H  
HETATM   68  H27 UNL     1      10.722  -1.753   2.806  1.00  0.00           H  
HETATM   69  H28 UNL     1       8.385  -1.164   2.194  1.00  0.00           H  
HETATM   70  H29 UNL     1       4.066  -1.355  -2.050  1.00  0.00           H  
HETATM   71  H30 UNL     1       2.492  -2.163  -2.067  1.00  0.00           H  
HETATM   72  H31 UNL     1       2.729  -0.482  -2.813  1.00  0.00           H  
HETATM   73  H32 UNL     1       4.333  -1.964  -0.183  1.00  0.00           H  
HETATM   74  H33 UNL     1       2.829  -2.309   0.678  1.00  0.00           H  
HETATM   75  H34 UNL     1       3.946  -0.915   1.185  1.00  0.00           H  
HETATM   76  H35 UNL     1       0.976  -1.436   0.058  1.00  0.00           H  
HETATM   77  H36 UNL     1       0.820  -1.033  -2.354  1.00  0.00           H  
HETATM   78  H37 UNL     1       1.200   0.695  -2.156  1.00  0.00           H  
HETATM   79  H38 UNL     1      -0.989   0.762  -2.678  1.00  0.00           H  
HETATM   80  H39 UNL     1      -1.457  -0.751  -1.907  1.00  0.00           H  
HETATM   81  H40 UNL     1      -0.623   2.557  -1.985  1.00  0.00           H  
HETATM   82  H41 UNL     1      -2.149   2.975  -1.244  1.00  0.00           H  
HETATM   83  H42 UNL     1      -0.742   3.101  -0.205  1.00  0.00           H  
HETATM   84  H43 UNL     1      -4.083   2.522   0.265  1.00  0.00           H  
HETATM   85  H44 UNL     1      -3.566   1.445   1.569  1.00  0.00           H  
HETATM   86  H45 UNL     1      -2.418   2.594   0.861  1.00  0.00           H  
HETATM   87  H46 UNL     1      -4.249   2.065  -1.553  1.00  0.00           H  
HETATM   88  H47 UNL     1      -2.934   1.388  -2.523  1.00  0.00           H  
HETATM   89  H48 UNL     1      -3.947  -0.792  -2.595  1.00  0.00           H  
HETATM   90  H49 UNL     1      -5.134   0.476  -2.942  1.00  0.00           H  
HETATM   91  H50 UNL     1      -5.355  -2.193  -2.411  1.00  0.00           H  
HETATM   92  H51 UNL     1      -5.426  -2.602  -0.639  1.00  0.00           H  
HETATM   93  H52 UNL     1      -6.874  -2.025  -1.518  1.00  0.00           H  
HETATM   94  H53 UNL     1      -7.420  -0.054  -1.805  1.00  0.00           H  
HETATM   95  H54 UNL     1      -6.495   1.383  -1.339  1.00  0.00           H  
HETATM   96  H55 UNL     1      -8.500  -0.099   0.172  1.00  0.00           H  
HETATM   97  H56 UNL     1      -7.606   1.364   0.622  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    4   41
CONECT    3   45   46   47
CONECT    4    5    5   48
CONECT    5    6   38
CONECT    6    7   34   49
CONECT    7    8   50   51
CONECT    8    9   52   53
CONECT    9   10   32   54
CONECT   10   11   12   29
CONECT   11   55   56   57
CONECT   12   13   58   59
CONECT   13   14   60   61
CONECT   14   15   26   62
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   19   63
CONECT   19   20   64
CONECT   20   21   21   25
CONECT   21   22   65
CONECT   22   23   23   66
CONECT   23   24   67
CONECT   24   25   25   68
CONECT   25   69
CONECT   26   27   28   29
CONECT   27   70   71   72
CONECT   28   73   74   75
CONECT   29   30   76
CONECT   30   31   77   78
CONECT   31   32   79   80
CONECT   32   33   34
CONECT   33   81   82   83
CONECT   34   35   36
CONECT   35   84   85   86
CONECT   36   37   87   88
CONECT   37   38   89   90
CONECT   38   39   40
CONECT   39   91   92   93
CONECT   40   41   94   95
CONECT   41   96   97
END

HMDB0034514
     RDKit          3D
Germanicol cinnamate
 97102  0  0  0  0  0  0  0  0999 V2000
   -7.2946   -1.9061    1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8119   -0.4700    1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2425    0.1969    2.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3411   -0.4763    1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184   -0.4671    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -0.4721    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236   -0.8838    1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516   -0.8331    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6450    0.6233    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8494    0.5976    0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515    0.2247    2.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    1.8784    0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355    1.7044    0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    0.7849   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    0.5288   -0.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815    0.8204   -1.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4479    1.3410   -2.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1918    0.4916   -1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5342   -0.0584   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9050   -0.3841    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9688   -0.1592   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2849   -0.4932   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5524   -1.0687    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4924   -1.2992    1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2056   -0.9715    1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484   -0.5347   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9508   -1.1741   -2.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537   -1.4800    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -0.4359   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -0.1440   -1.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034    0.1566   -1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288    1.0190   -0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603    2.4813   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257    0.8439   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2235    1.8995    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008    1.1449   -1.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016    0.0462   -2.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4717   -0.4493   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7684   -1.9120   -1.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7297    0.3340   -1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4504    0.3017    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9188   -2.0979    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9823   -2.1363    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1691   -0.3008    3.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8123    0.2928   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3328   -1.9639   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -2.3087    0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456   -0.9154    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763   -1.4365    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203   -1.0329   -2.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.6948   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    0.7616   -2.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568   -0.7512   -1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227    2.5572   -1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493    2.9751   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423    3.1015   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828    2.5222    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5658    1.4445    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179    2.5937    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2493    2.0650   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337    1.3881   -2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9468   -0.7919   -2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1340    0.4763   -2.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3553   -2.1934   -2.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4261   -2.6016   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8741   -2.0253   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4203   -0.0542   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4946    1.3832   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5002   -0.0986    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6062    1.3635    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,4,6a,6b,8a,11,11,14b-Octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12b,13,14,14a,14b-icosahydropicen-3-yl (2E)-3-phenylprop-2-enoic acid	HMDB

Chemical Formula

C₃₉H₅₆O₂

Average Molecular Weight

556.8607

Monoisotopic Molecular Weight

556.428031036

IUPAC Name

4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12b,13,14,14a,14b-icosahydropicen-3-yl (2E)-3-phenylprop-2-enoate

Traditional Name

4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12b,13,14,14a-tetradecahydropicen-3-yl (2E)-3-phenylprop-2-enoate

CAS Registry Number

65883-48-9

SMILES

CC1(C)CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(=O)\C=C\C6=CC=CC=C6)C(C)(C)C5CCC34C)C2=C1

InChI Identifier

InChI=1S/C39H56O2/c1-34(2)22-23-36(5)24-25-38(7)28(29(36)26-34)15-16-31-37(6)20-19-32(35(3,4)30(37)18-21-39(31,38)8)41-33(40)17-14-27-12-10-9-11-13-27/h9-14,17,26,28,30-32H,15-16,18-25H2,1-8H3/b17-14+

InChI Key

WWIUVLNRTOHDES-SAPNQHFASA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cinnamic acid or derivatives
Cinnamic acid ester
Styrene
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034514)
Cell membrane (HMDB: HMDB0034514)

Cellular substructure

Extracellular (HMDB: HMDB0034514)
Membrane (HMDB: HMDB0034514)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034514)

Source

Endogenous

Endogenous (HMDB: HMDB0034514)

Animal

Animal (HMDB: HMDB0034514)

Exogenous

Food

Food (HMDB: HMDB0034514)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034514)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034514)

Cellular process

Cell signaling (HMDB: HMDB0034514)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034514)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034514)

Nutrient

Nutrient (HMDB: HMDB0034514)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034514)

Emulsifier (HMDB: HMDB0034514)

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	1.2e-08 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.6e-06 g/L	ALOGPS
logP	8.95	ALOGPS
logP	10.44	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	171.48 m³·mol⁻¹	ChemAxon
Polarizability	69.15 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	231.513	31661259
DarkChem	[M-H]-	220.651	31661259
DeepCCS	[M-2H]-	270.508	30932474
DeepCCS	[M+Na]+	245.741	30932474
AllCCS	[M+H]+	258.6	32859911
AllCCS	[M+H-H2O]+	257.4	32859911
AllCCS	[M+NH4]+	259.7	32859911
AllCCS	[M+Na]+	260.0	32859911
AllCCS	[M-H]-	231.1	32859911
AllCCS	[M+Na-2H]-	233.9	32859911
AllCCS	[M+HCOO]-	237.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Germanicol cinnamate	CC1(C)CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(=O)\C=C\C6=CC=CC=C6)C(C)(C)C5CCC34C)C2=C1	4621.0	Standard polar	33892256
Germanicol cinnamate	CC1(C)CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(=O)\C=C\C6=CC=CC=C6)C(C)(C)C5CCC34C)C2=C1	4264.1	Standard non polar	33892256
Germanicol cinnamate	CC1(C)CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(=O)\C=C\C6=CC=CC=C6)C(C)(C)C5CCC34C)C2=C1	4468.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Germanicol cinnamate GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-0304190000-838c0ca73de4c6e9700a	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 - Germanicol cinnamate 10V, Positive-QTOF	splash10-0a4i-1500790000-e4f96d8c57bd8b77ef2e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Germanicol cinnamate 20V, Positive-QTOF	splash10-053r-1914810000-af2c943334f6234aff11	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Germanicol cinnamate 40V, Positive-QTOF	splash10-0frw-1429210000-99e246a41d5129a221b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Germanicol cinnamate 10V, Negative-QTOF	splash10-0a6r-0200590000-b490564a4cdc9157f5e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Germanicol cinnamate 20V, Negative-QTOF	splash10-004i-2400920000-c434896eb5a852c0e09a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Germanicol cinnamate 40V, Negative-QTOF	splash10-0a6r-2401900000-b7b98adc64fa06a1fd60	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Germanicol cinnamate 10V, Positive-QTOF	splash10-0a4i-0111970000-c6e90b3b15f1b08b646a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Germanicol cinnamate 20V, Positive-QTOF	splash10-0zgi-0950110000-f6f6256c89d94545544d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Germanicol cinnamate 40V, Positive-QTOF	splash10-0zg0-1920310000-cf99bcd121310da9db57	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Germanicol cinnamate 10V, Negative-QTOF	splash10-0a4i-0000190000-2c4deb48ce1a3e8ed98b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Germanicol cinnamate 20V, Negative-QTOF	splash10-0a4i-3900170000-f3ac92718919332653a2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Germanicol cinnamate 40V, Negative-QTOF	splash10-0fb9-6600190000-5d0c4c7a22f3d97b0b35	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013015

KNApSAcK ID

Not Available

Chemspider ID

35013732

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751572

PDB ID

Not Available

ChEBI ID

176043

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1843641

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 Germanicol cinnamate (HMDB0034514)

MOL for HMDB0034514 (Germanicol cinnamate)

3D MOL for HMDB0034514 (Germanicol cinnamate)

3D SDF for HMDB0034514 (Germanicol cinnamate)

3D-SDF for HMDB0034514 (Germanicol cinnamate)

PDB for HMDB0034514 (Germanicol cinnamate)

3D PDB for HMDB0034514 (Germanicol cinnamate)

SMILES for HMDB0034514 (Germanicol cinnamate)

INCHI for HMDB0034514 (Germanicol cinnamate)

Structure for HMDB0034514 (Germanicol cinnamate)

3D Structure for HMDB0034514 (Germanicol cinnamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra