Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:21 UTC

Update Date

2022-03-07 02:52:24 UTC

HMDB ID

HMDB0030038

Secondary Accession Numbers

HMDB30038

Metabolite Identification

Common Name

Euglobal V

Description

Euglobal V belongs to the class of organic compounds known as 5,10-cycloaromadendrane sesquiterpenoids. These are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton. Based on a literature review a small amount of articles have been published on Euglobal V.

Structure

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

  Mrv0541 05061304592D          

 33 37  0  0  0  0            999 V2000
    2.0008    0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    1.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423    1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748    2.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887    1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812    0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401    0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400    1.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024    0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761    0.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384   -0.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177   -1.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -1.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -1.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   -1.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -0.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4678    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448    1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -3.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518   -2.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696   -3.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241   -0.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285    1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    1.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676    2.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410   -3.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163   -0.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
M  END

HMDB0030038
     RDKit          3D
Euglobal V
 71 75  0  0  0  0  0  0  0  0999 V2000
    1.3003    3.1776   -1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    2.6659   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042    3.1119   -1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795    1.1550   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206    0.3415   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -1.1433   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277   -1.5748   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083   -0.6803   -0.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -2.9435   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100   -3.3932   -1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061   -2.6812   -1.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089   -3.8639   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515   -5.2120   -0.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833   -3.4244   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -4.3800    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964   -3.9225    0.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4607   -2.0644   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338   -1.8243    0.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137   -0.8969    1.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652   -1.0198    2.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453   -0.3889    2.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559    0.6130    1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849    1.9513    1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417    0.4973    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975    0.5892   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    0.7983   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998   -0.5396   -0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7281   -1.2417    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169   -1.1611    1.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487   -0.2655    2.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0992    1.5966   -1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688    3.0858   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043    1.3480   -2.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758    3.9180   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    3.7803   -2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366    2.3902   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4735    3.1525    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    4.2136   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5484    2.8396   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786    2.6294   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743    1.0197   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840    0.9673    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904    0.5737   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6269   -0.6501   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832   -4.4759   -1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849   -5.6536   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742   -5.4323   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -2.0831    2.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -0.5784    3.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046   -1.1408    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    0.1015    3.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725    2.8120    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550    1.9986    2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777    1.8673    2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    1.1950    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   -0.3046   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109    1.3031    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8722   -1.1580   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4858   -0.4441   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141   -0.8509    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9812   -2.3177    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061   -2.1919    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650    0.5284    3.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1977    0.2569    2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087   -0.8687    3.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196    3.4687   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263    3.5556   -1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060    3.3286   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216    1.7699   -3.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564    1.8953   -3.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133    0.2748   -2.9412 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 26 31  1  0
 31 32  1  0
 31 33  1  0
 22  5  1  0
 31 25  1  0
 17  6  1  0
 24 19  1  0
 29 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  8 44  1  0
 10 45  1  0
 13 46  1  0
 15 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 32 66  1  0
 32 67  1  0
 32 68  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
M  END

  Mrv0541 05061304592D          

 33 37  0  0  0  0            999 V2000
    2.0008    0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    1.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423    1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748    2.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887    1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812    0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401    0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400    1.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024    0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761    0.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384   -0.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177   -1.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -1.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -1.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   -1.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -0.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4678    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448    1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876   -3.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0518   -2.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696   -3.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241   -0.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285    1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293    1.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676    2.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410   -3.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163   -0.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030038

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC1C2=C(OC34CCC1(C)C3C1C(CCC4C)C1(C)C)C(C=O)=C(O)C(C=O)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O5/c1-14(2)11-19-20-23(32)16(12-29)22(31)17(13-30)24(20)33-28-10-9-27(19,6)25(28)21-18(26(21,4)5)8-7-15(28)3/h12-15,18-19,21,25,31-32H,7-11H2,1-6H3

> <INCHI_KEY>
BIAFCXUFUQOOMP-UHFFFAOYSA-N

> <FORMULA>
C28H38O5

> <MOLECULAR_WEIGHT>
454.5983

> <EXACT_MASS>
454.271924326

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.9706637062192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-10,13,13,17-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.7.2.0¹,¹¹.0³,⁸.0¹²,¹⁴]nonadeca-3(8),4,6-triene-4,6-dicarbaldehyde

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
7.804785008333334

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.38010114448791

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.878704452011698

> <JCHEM_PKA_STRONGEST_BASIC>
-4.950062962125984

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
129.248

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-10,13,13,17-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.7.2.0¹,¹¹.0³,⁸.0¹²,¹⁴]nonadeca-3(8),4,6-triene-4,6-dicarbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030038
     RDKit          3D
Euglobal V
 71 75  0  0  0  0  0  0  0  0999 V2000
    1.3003    3.1776   -1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    2.6659   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042    3.1119   -1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795    1.1550   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206    0.3415   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -1.1433   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277   -1.5748   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083   -0.6803   -0.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -2.9435   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100   -3.3932   -1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061   -2.6812   -1.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089   -3.8639   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515   -5.2120   -0.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833   -3.4244   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -4.3800    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964   -3.9225    0.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4607   -2.0644   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338   -1.8243    0.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137   -0.8969    1.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652   -1.0198    2.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453   -0.3889    2.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559    0.6130    1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849    1.9513    1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417    0.4973    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975    0.5892   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    0.7983   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998   -0.5396   -0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7281   -1.2417    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169   -1.1611    1.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487   -0.2655    2.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0992    1.5966   -1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688    3.0858   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043    1.3480   -2.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758    3.9180   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    3.7803   -2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366    2.3902   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4735    3.1525    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    4.2136   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5484    2.8396   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786    2.6294   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743    1.0197   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840    0.9673    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904    0.5737   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6269   -0.6501   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832   -4.4759   -1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849   -5.6536   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742   -5.4323   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -2.0831    2.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -0.5784    3.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046   -1.1408    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    0.1015    3.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725    2.8120    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550    1.9986    2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777    1.8673    2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    1.1950    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   -0.3046   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109    1.3031    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8722   -1.1580   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4858   -0.4441   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141   -0.8509    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9812   -2.3177    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061   -2.1919    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650    0.5284    3.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1977    0.2569    2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087   -0.8687    3.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196    3.4687   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263    3.5556   -1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060    3.3286   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216    1.7699   -3.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564    1.8953   -3.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133    0.2748   -2.9412 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 26 31  1  0
 31 32  1  0
 31 33  1  0
 22  5  1  0
 31 25  1  0
 17  6  1  0
 24 19  1  0
 29 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  8 44  1  0
 10 45  1  0
 13 46  1  0
 15 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 32 66  1  0
 32 67  1  0
 32 68  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.735   0.068   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.730   1.243   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.433   2.754   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.066   3.463   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.820   4.368   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.659   2.837   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.272   1.346   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.075   1.346   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.821   2.544   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.618   1.645   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.195   0.114   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.565  -1.217   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.220  -1.967   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.187  -3.507   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.163  -4.248   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.480  -3.449   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.447  -1.910   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.097  -1.169   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.313   0.386   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.740   0.966   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.950   2.492   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.377   3.072   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.503  -4.305   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.470  -5.845   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.830  -4.190   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.863  -5.730   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.338  -1.447   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.113   5.880   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.173   2.426   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.735   3.437   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.500   5.161   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.197  -5.788   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.764  -1.111   0.000  0.00  0.00           O+0
CONECT    1    2   11   27                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    6   28   31                                             
CONECT    6    4    5    7                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   19   29                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    1    7   10   12                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   16   32                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18   33                                                  
CONECT   18   13   17   19                                                  
CONECT   19    8   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21                                                            
CONECT   23   14   24                                                       
CONECT   24   23                                                            
CONECT   25   16   26                                                       
CONECT   26   25                                                            
CONECT   27    1                                                            
CONECT   28    5                                                            
CONECT   29    8                                                            
CONECT   30   21                                                            
CONECT   31    5                                                            
CONECT   32   15                                                            
CONECT   33   17                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0030038
HETATM    1  C1  UNL     1       1.300   3.178  -1.378  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.358   2.666  -0.461  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.704   3.112  -1.168  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.480   1.155  -0.497  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.321   0.342  -0.136  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.493  -1.143  -0.269  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.728  -1.575  -0.704  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.708  -0.680  -0.930  1.00  0.00           O  
HETATM    9  C8  UNL     1       2.915  -2.943  -0.898  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.210  -3.393  -1.354  1.00  0.00           C  
HETATM   11  O2  UNL     1       5.206  -2.681  -1.602  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.909  -3.864  -0.667  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.052  -5.212  -0.846  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.683  -3.424  -0.233  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.399  -4.380   0.011  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.496  -3.923   0.407  1.00  0.00           O  
HETATM   17  C13 UNL     1       0.461  -2.064  -0.028  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.834  -1.824   0.412  1.00  0.00           O  
HETATM   19  C14 UNL     1      -1.314  -0.897   1.351  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.465  -1.020   2.619  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.845  -0.389   2.212  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.556   0.613   1.108  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.785   1.951   1.789  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.942   0.497   0.853  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.397   0.589  -0.529  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.928   0.798  -0.384  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.500  -0.540  -0.661  1.00  0.00           C  
HETATM   28  C23 UNL     1      -3.728  -1.242   0.624  1.00  0.00           C  
HETATM   29  C24 UNL     1      -2.717  -1.161   1.670  1.00  0.00           C  
HETATM   30  C25 UNL     1      -3.249  -0.266   2.787  1.00  0.00           C  
HETATM   31  C26 UNL     1      -2.099   1.597  -1.266  1.00  0.00           C  
HETATM   32  C27 UNL     1      -2.069   3.086  -1.004  1.00  0.00           C  
HETATM   33  C28 UNL     1      -2.404   1.348  -2.755  1.00  0.00           C  
HETATM   34  H1  UNL     1       0.676   3.918  -0.811  1.00  0.00           H  
HETATM   35  H2  UNL     1       1.715   3.780  -2.218  1.00  0.00           H  
HETATM   36  H3  UNL     1       0.637   2.390  -1.773  1.00  0.00           H  
HETATM   37  H4  UNL     1       2.474   3.152   0.490  1.00  0.00           H  
HETATM   38  H5  UNL     1       3.654   4.214  -1.208  1.00  0.00           H  
HETATM   39  H6  UNL     1       4.548   2.840  -0.509  1.00  0.00           H  
HETATM   40  H7  UNL     1       3.779   2.629  -2.140  1.00  0.00           H  
HETATM   41  H8  UNL     1       2.674   1.020  -1.594  1.00  0.00           H  
HETATM   42  H9  UNL     1       3.384   0.967   0.150  1.00  0.00           H  
HETATM   43  H10 UNL     1       0.590   0.574  -0.977  1.00  0.00           H  
HETATM   44  H11 UNL     1       4.627  -0.650  -1.219  1.00  0.00           H  
HETATM   45  H12 UNL     1       4.383  -4.476  -1.515  1.00  0.00           H  
HETATM   46  H13 UNL     1       2.885  -5.654  -1.155  1.00  0.00           H  
HETATM   47  H14 UNL     1      -0.274  -5.432  -0.138  1.00  0.00           H  
HETATM   48  H15 UNL     1      -0.250  -2.083   2.850  1.00  0.00           H  
HETATM   49  H16 UNL     1      -0.916  -0.578   3.502  1.00  0.00           H  
HETATM   50  H17 UNL     1       1.605  -1.141   1.931  1.00  0.00           H  
HETATM   51  H18 UNL     1       1.247   0.102   3.117  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.373   2.812   1.294  1.00  0.00           H  
HETATM   53  H20 UNL     1       1.755   1.999   2.274  1.00  0.00           H  
HETATM   54  H21 UNL     1       0.078   1.867   2.714  1.00  0.00           H  
HETATM   55  H22 UNL     1      -1.431   1.195   1.568  1.00  0.00           H  
HETATM   56  H23 UNL     1      -1.101  -0.305  -1.159  1.00  0.00           H  
HETATM   57  H24 UNL     1      -3.311   1.303   0.508  1.00  0.00           H  
HETATM   58  H25 UNL     1      -2.872  -1.158  -1.353  1.00  0.00           H  
HETATM   59  H26 UNL     1      -4.486  -0.444  -1.190  1.00  0.00           H  
HETATM   60  H27 UNL     1      -4.714  -0.851   1.020  1.00  0.00           H  
HETATM   61  H28 UNL     1      -3.981  -2.318   0.382  1.00  0.00           H  
HETATM   62  H29 UNL     1      -2.706  -2.192   2.172  1.00  0.00           H  
HETATM   63  H30 UNL     1      -2.565   0.528   3.084  1.00  0.00           H  
HETATM   64  H31 UNL     1      -4.198   0.257   2.459  1.00  0.00           H  
HETATM   65  H32 UNL     1      -3.609  -0.869   3.673  1.00  0.00           H  
HETATM   66  H33 UNL     1      -3.120   3.469  -1.071  1.00  0.00           H  
HETATM   67  H34 UNL     1      -1.526   3.556  -1.847  1.00  0.00           H  
HETATM   68  H35 UNL     1      -1.606   3.329  -0.026  1.00  0.00           H  
HETATM   69  H36 UNL     1      -1.622   1.770  -3.395  1.00  0.00           H  
HETATM   70  H37 UNL     1      -3.356   1.895  -3.019  1.00  0.00           H  
HETATM   71  H38 UNL     1      -2.613   0.275  -2.941  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4   37
CONECT    3   38   39   40
CONECT    4    5   41   42
CONECT    5    6   22   43
CONECT    6    7    7   17
CONECT    7    8    9
CONECT    8   44
CONECT    9   10   12   12
CONECT   10   11   11   45
CONECT   12   13   14
CONECT   13   46
CONECT   14   15   17   17
CONECT   15   16   16   47
CONECT   17   18
CONECT   18   19
CONECT   19   20   24   29
CONECT   20   21   48   49
CONECT   21   22   50   51
CONECT   22   23   24
CONECT   23   52   53   54
CONECT   24   25   55
CONECT   25   26   31   56
CONECT   26   27   31   57
CONECT   27   28   58   59
CONECT   28   29   60   61
CONECT   29   30   62
CONECT   30   63   64   65
CONECT   31   32   33
CONECT   32   66   67   68
CONECT   33   69   70   71
END

HMDB0030038
     RDKit          3D
Euglobal V
 71 75  0  0  0  0  0  0  0  0999 V2000
    1.3003    3.1776   -1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    2.6659   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042    3.1119   -1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795    1.1550   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206    0.3415   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -1.1433   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277   -1.5748   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083   -0.6803   -0.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -2.9435   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100   -3.3932   -1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061   -2.6812   -1.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089   -3.8639   -0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515   -5.2120   -0.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833   -3.4244   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -4.3800    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4964   -3.9225    0.4069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4607   -2.0644   -0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338   -1.8243    0.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137   -0.8969    1.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652   -1.0198    2.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453   -0.3889    2.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559    0.6130    1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849    1.9513    1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417    0.4973    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975    0.5892   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280    0.7983   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998   -0.5396   -0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7281   -1.2417    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169   -1.1611    1.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487   -0.2655    2.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0992    1.5966   -1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688    3.0858   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043    1.3480   -2.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758    3.9180   -0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    3.7803   -2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366    2.3902   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4735    3.1525    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    4.2136   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5484    2.8396   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786    2.6294   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743    1.0197   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840    0.9673    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904    0.5737   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6269   -0.6501   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832   -4.4759   -1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849   -5.6536   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742   -5.4323   -0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -2.0831    2.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159   -0.5784    3.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046   -1.1408    1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    0.1015    3.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725    2.8120    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550    1.9986    2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777    1.8673    2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    1.1950    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   -0.3046   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109    1.3031    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8722   -1.1580   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4858   -0.4441   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141   -0.8509    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9812   -2.3177    0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061   -2.1919    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650    0.5284    3.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1977    0.2569    2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087   -0.8687    3.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196    3.4687   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263    3.5556   -1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060    3.3286   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216    1.7699   -3.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564    1.8953   -3.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133    0.2748   -2.9412 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 26 31  1  0
 31 32  1  0
 31 33  1  0
 22  5  1  0
 31 25  1  0
 17  6  1  0
 24 19  1  0
 29 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  8 44  1  0
 10 45  1  0
 13 46  1  0
 15 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 32 66  1  0
 32 67  1  0
 32 68  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈O₅

Average Molecular Weight

454.5983

Monoisotopic Molecular Weight

454.271924326

IUPAC Name

5,7-dihydroxy-10,13,13,17-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.7.2.0¹,¹¹.0³,⁸.0¹²,¹⁴]nonadeca-3(8),4,6-triene-4,6-dicarbaldehyde

Traditional Name

5,7-dihydroxy-10,13,13,17-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.7.2.0¹,¹¹.0³,⁸.0¹²,¹⁴]nonadeca-3(8),4,6-triene-4,6-dicarbaldehyde

CAS Registry Number

77809-89-3

SMILES

CC(C)CC1C2=C(OC34CCC1(C)C3C1C(CCC4C)C1(C)C)C(C=O)=C(O)C(C=O)=C2O

InChI Identifier

InChI=1S/C28H38O5/c1-14(2)11-19-20-23(32)16(12-29)22(31)17(13-30)24(20)33-28-10-9-27(19,6)25(28)21-18(26(21,4)5)8-7-15(28)3/h12-15,18-19,21,25,31-32H,7-11H2,1-6H3

InChI Key

BIAFCXUFUQOOMP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5,10-cycloaromadendrane sesquiterpenoids. These are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

5,10-cycloaromadendrane sesquiterpenoids

Alternative Parents

Substituents

5,10-cycloaromadendrane sesquiterpenoid
Aryl-aldehyde
Alkyl aryl ether
Benzenoid
Vinylogous acid
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030038)

Source

Endogenous

Endogenous (HMDB: HMDB0030038)

Animal

Animal (HMDB: HMDB0030038)

Exogenous

Food

Food (HMDB: HMDB0030038)

Exogenous (HMDB: HMDB0030038)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030038)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030038)

Lipid metabolism pathway (HMDB: HMDB0030038)

Cellular process

Cell signaling (HMDB: HMDB0030038)

Biochemical process

Lipid transport (HMDB: HMDB0030038)

Role

Biological role

Energy source (HMDB: HMDB0030038)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030038)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	184 - 185 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0053 g/L	ALOGPS
logP	5.19	ALOGPS
logP	7.8	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	6.88	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	129.25 m³·mol⁻¹	ChemAxon
Polarizability	50.97 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	201.41	31661259
DarkChem	[M-H]-	201.584	31661259
DeepCCS	[M-2H]-	244.525	30932474
DeepCCS	[M+Na]+	220.613	30932474
AllCCS	[M+H]+	207.4	32859911
AllCCS	[M+H-H2O]+	205.5	32859911
AllCCS	[M+NH4]+	209.2	32859911
AllCCS	[M+Na]+	209.7	32859911
AllCCS	[M-H]-	213.6	32859911
AllCCS	[M+Na-2H]-	214.7	32859911
AllCCS	[M+HCOO]-	216.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Euglobal V	CC(C)CC1C2=C(OC34CCC1(C)C3C1C(CCC4C)C1(C)C)C(C=O)=C(O)C(C=O)=C2O	3842.2	Standard polar	33892256
Euglobal V	CC(C)CC1C2=C(OC34CCC1(C)C3C1C(CCC4C)C1(C)C)C(C=O)=C(O)C(C=O)=C2O	3193.1	Standard non polar	33892256
Euglobal V	CC(C)CC1C2=C(OC34CCC1(C)C3C1C(CCC4C)C1(C)C)C(C=O)=C(O)C(C=O)=C2O	3448.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Euglobal V,1TMS,isomer #1	CC(C)CC1C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2OC23CCC1(C)C2C1C(CCC3C)C1(C)C	3575.6	Semi standard non polar	33892256
Euglobal V,1TMS,isomer #2	CC(C)CC1C2=C(OC34CCC1(C)C3C1C(CCC4C)C1(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C	3542.1	Semi standard non polar	33892256
Euglobal V,2TMS,isomer #1	CC(C)CC1C2=C(OC34CCC1(C)C3C1C(CCC4C)C1(C)C)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C	3576.6	Semi standard non polar	33892256
Euglobal V,1TBDMS,isomer #1	CC(C)CC1C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2OC23CCC1(C)C2C1C(CCC3C)C1(C)C	3828.9	Semi standard non polar	33892256
Euglobal V,1TBDMS,isomer #2	CC(C)CC1C2=C(OC34CCC1(C)C3C1C(CCC4C)C1(C)C)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C	3786.7	Semi standard non polar	33892256
Euglobal V,2TBDMS,isomer #1	CC(C)CC1C2=C(OC34CCC1(C)C3C1C(CCC4C)C1(C)C)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O[Si](C)(C)C(C)(C)C	4042.5	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 - Euglobal V GC-MS (Non-derivatized) - 70eV, Positive	splash10-02mv-9202600000-28d0560074e045247e10	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Euglobal V GC-MS (2 TMS) - 70eV, Positive	splash10-001i-6200090000-281ca637ec3bc9f41066	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Euglobal V GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Euglobal V GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal V 10V, Positive-QTOF	splash10-0a4i-0000900000-7c2c60d3bb1fa89cc49f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal V 20V, Positive-QTOF	splash10-0a4i-3012900000-40f4ba530dd8bbb1a4a2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal V 40V, Positive-QTOF	splash10-0a4i-9012300000-938212266013b6f4e022	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal V 10V, Negative-QTOF	splash10-0udi-0000900000-5ee1883f0baa8a5d3445	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal V 20V, Negative-QTOF	splash10-0udi-0000900000-066990eaee2941ae13fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal V 40V, Negative-QTOF	splash10-03yl-5209600000-058482a8a148d860f0fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal V 10V, Positive-QTOF	splash10-0a4i-0000900000-f63f26b3930ed9100776	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal V 20V, Positive-QTOF	splash10-0r00-1011900000-aef3094f1e8814d40efd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal V 40V, Positive-QTOF	splash10-0006-9102600000-6af931b3bcab7c219fb1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal V 10V, Negative-QTOF	splash10-0udi-0000900000-0db53eae8610a0e47ec3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal V 20V, Negative-QTOF	splash10-0udi-0000900000-38cee3e49ece3d078704	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal V 40V, Negative-QTOF	splash10-002f-6037900000-9dc9f5e3db20e00927f5	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

FDB001340

KNApSAcK ID

Not Available

Chemspider ID

4476165

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317276

PDB ID

Not Available

ChEBI ID

175632

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 Euglobal V (HMDB0030038)

MOL for HMDB0030038 (Euglobal V)

3D MOL for HMDB0030038 (Euglobal V)

3D SDF for HMDB0030038 (Euglobal V)

3D-SDF for HMDB0030038 (Euglobal V)

PDB for HMDB0030038 (Euglobal V)

3D PDB for HMDB0030038 (Euglobal V)

SMILES for HMDB0030038 (Euglobal V)

INCHI for HMDB0030038 (Euglobal V)

Structure for HMDB0030038 (Euglobal V)

3D Structure for HMDB0030038 (Euglobal V)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra