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 19:01:07 UTC

Update Date

2022-03-07 02:54:01 UTC

HMDB ID

HMDB0034216

Secondary Accession Numbers

HMDB34216

Metabolite Identification

Common Name

Adouetine X

Description

Adouetine X belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Adouetine X has been detected, but not quantified in, several different foods, such as herbal tea, green tea, red tea, black tea, and teas (Camellia sinensis). This could make adouetine X a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Adouetine X.

Structure

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


  Mrv0541 05061307392D          

 36 37  0  0  0  0            999 V2000
    0.6173    1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    2.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    2.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    2.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921    1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    0.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    0.0007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325    1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    2.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575    1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699    0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699    2.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325    0.0007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297   -1.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -0.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160   -2.1413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270   -2.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089   -2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695   -0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   -0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END

HMDB0034216
     RDKit          3D
Adouetine X
 80 81  0  0  0  0  0  0  0  0999 V2000
   -1.0564    3.5018   -3.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844    2.0545   -3.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361    2.0760   -2.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423    2.9495   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402    0.6410   -1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761    0.0612   -1.2889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151   -1.1160   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -1.9530   -1.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -1.6977    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970   -0.9849    1.3268 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -0.3507    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105   -0.4256   -0.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    0.4195    1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198    1.5777    2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640    2.6933    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    3.4846    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280    3.6985    2.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    0.5986    0.6653 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350    1.1923   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011   -0.6547    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630   -3.1628    0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184   -3.7208    1.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -5.2715    1.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -3.3015    1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742   -3.8765    0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689   -3.1409    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963   -2.6102    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425   -1.8711    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966   -1.6423   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326   -2.2089   -1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810   -2.9496   -1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8304   -0.7379   -1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4486    0.5720   -1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3554    1.1527   -0.4718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830    0.8377   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032    0.7115    0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901    3.9854   -3.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553    3.9713   -3.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791    3.4704   -5.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878    1.6303   -3.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417    1.5206   -4.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    2.4933   -2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408    2.3783   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897    3.8467   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716    3.3328   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979    0.1595   -2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    0.7800   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -1.4469    1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   -0.8965    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -0.3769    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    2.0844    2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386    1.2571    3.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    2.3557    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665    3.2055   -0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220    3.6104    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720    4.5842    0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    3.9300    3.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    4.6185    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    3.2380    3.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165    1.3267   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    0.4870   -1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9842    2.1012   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620   -1.4033    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448   -0.4321    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9771   -1.0870    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183   -3.4824   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121   -3.5576    2.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636   -5.6839    2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986   -5.5004    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138   -5.6903    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072   -2.5308    2.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015   -4.1925    2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930   -3.0932    0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918   -2.7077    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162   -1.5752    1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065   -2.2389   -2.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641   -3.3148   -2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9011   -0.9273   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0534    1.2011   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776    2.0235    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 18 20  1  0
  9 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 29 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35  5  1  0
 31 26  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
  9 48  1  0
 10 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 27 74  1  0
 28 75  1  0
 30 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
M  END


  Mrv0541 05061307392D          

 36 37  0  0  0  0            999 V2000
    0.6173    1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    2.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    2.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    2.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921    1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    0.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    0.0007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325    1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    2.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575    1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699    0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699    2.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325    0.0007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297   -1.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -0.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160   -2.1413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547   -1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270   -2.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089   -2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695   -0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945   -0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034216

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C1NC(=O)C(NC(=O)C(CC(C)C)N(C)C)C(OC2=CC=C(C=C2)\C=C/NC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44N4O4/c1-9-19(6)23-27(34)29-15-14-20-10-12-21(13-11-20)36-25(18(4)5)24(28(35)30-23)31-26(33)22(32(7)8)16-17(2)3/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,34)(H,30,35)(H,31,33)/b15-14-

> <INCHI_KEY>
OMVRKRVDDRUXPW-PFONDFGASA-N

> <FORMULA>
C28H44N4O4

> <MOLECULAR_WEIGHT>
500.6734

> <EXACT_MASS>
500.336255916

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
55.34902934768727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(10Z)-7-(butan-2-yl)-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.8926659659999983

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.553159525402389

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.380822786268542

> <JCHEM_PKA_STRONGEST_BASIC>
7.801097097949061

> <JCHEM_POLAR_SURFACE_AREA>
99.77

> <JCHEM_REFRACTIVITY>
141.7712

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dimethylamino)-N-[(10Z)-3-isopropyl-5,8-dioxo-7-(sec-butyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-4-methylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034216
     RDKit          3D
Adouetine X
 80 81  0  0  0  0  0  0  0  0999 V2000
   -1.0564    3.5018   -3.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844    2.0545   -3.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361    2.0760   -2.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423    2.9495   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402    0.6410   -1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761    0.0612   -1.2889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151   -1.1160   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -1.9530   -1.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -1.6977    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970   -0.9849    1.3268 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -0.3507    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105   -0.4256   -0.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    0.4195    1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198    1.5777    2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640    2.6933    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    3.4846    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280    3.6985    2.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    0.5986    0.6653 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350    1.1923   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011   -0.6547    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630   -3.1628    0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184   -3.7208    1.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -5.2715    1.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -3.3015    1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742   -3.8765    0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689   -3.1409    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963   -2.6102    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425   -1.8711    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966   -1.6423   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326   -2.2089   -1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810   -2.9496   -1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8304   -0.7379   -1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4486    0.5720   -1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3554    1.1527   -0.4718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830    0.8377   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032    0.7115    0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901    3.9854   -3.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553    3.9713   -3.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791    3.4704   -5.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878    1.6303   -3.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417    1.5206   -4.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    2.4933   -2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408    2.3783   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897    3.8467   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716    3.3328   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979    0.1595   -2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    0.7800   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -1.4469    1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   -0.8965    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -0.3769    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    2.0844    2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386    1.2571    3.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    2.3557    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665    3.2055   -0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220    3.6104    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720    4.5842    0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    3.9300    3.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    4.6185    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    3.2380    3.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165    1.3267   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    0.4870   -1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9842    2.1012   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620   -1.4033    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448   -0.4321    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9771   -1.0870    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183   -3.4824   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121   -3.5576    2.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636   -5.6839    2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986   -5.5004    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138   -5.6903    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072   -2.5308    2.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015   -4.1925    2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930   -3.0932    0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918   -2.7077    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162   -1.5752    1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065   -2.2389   -2.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641   -3.3148   -2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9011   -0.9273   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0534    1.2011   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776    2.0235    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 18 20  1  0
  9 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 29 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35  5  1  0
 31 26  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
  9 48  1  0
 10 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 27 74  1  0
 28 75  1  0
 30 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.152   2.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.692   2.673   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.462   4.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.692   5.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.152   5.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.382   4.005   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.002   4.005   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.772   2.670   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.002   1.336   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.462   1.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.692   0.001   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.152   0.001   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.382   1.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.158   1.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.927   2.670   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.158   4.005   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.467   2.670   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.237   1.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.237   4.005   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -1.927   0.001   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       0.382   2.876   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.462   2.876   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.462  -1.333   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.692  -2.668   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.002  -1.333   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.772  -2.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.155  -1.331   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.922  -2.665   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.385  -1.328   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      -1.150  -3.997   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -3.462  -2.668   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.917  -5.332   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.390  -3.994   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.236  -1.336   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.776  -1.341   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.746   0.001   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5   16                                                  
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16    6   15                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   14   27                                                       
CONECT   21   13                                                            
CONECT   22   10                                                            
CONECT   23   11   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   20   28   29                                                  
CONECT   28   27   30   31                                                  
CONECT   29   27                                                            
CONECT   30   28   32   33                                                  
CONECT   31   28   34                                                       
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

COMPND    HMDB0034216
HETATM    1  C1  UNL     1      -1.056   3.502  -3.933  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.084   2.055  -3.407  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.836   2.076  -2.115  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.242   2.950  -1.053  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.040   0.641  -1.527  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.776   0.061  -1.289  1.00  0.00           N  
HETATM    7  C6  UNL     1      -0.215  -1.116  -0.834  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.342  -1.953  -1.657  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.099  -1.698   0.560  1.00  0.00           C  
HETATM   10  N2  UNL     1       0.897  -0.985   1.327  1.00  0.00           N  
HETATM   11  C8  UNL     1       1.990  -0.351   0.697  1.00  0.00           C  
HETATM   12  O2  UNL     1       2.111  -0.426  -0.556  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.060   0.420   1.383  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.620   1.578   2.194  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.864   2.693   1.563  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.538   3.485   0.490  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.528   3.699   2.687  1.00  0.00           C  
HETATM   18  N3  UNL     1       4.242   0.599   0.665  1.00  0.00           N  
HETATM   19  C14 UNL     1       4.335   1.192  -0.582  1.00  0.00           C  
HETATM   20  C15 UNL     1       5.001  -0.655   0.704  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.063  -3.163   0.608  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.818  -3.721   1.771  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.866  -5.271   1.672  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.239  -3.302   1.918  1.00  0.00           C  
HETATM   25  O3  UNL     1      -1.174  -3.876   0.411  1.00  0.00           O  
HETATM   26  C20 UNL     1      -2.369  -3.141   0.103  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.196  -2.610   1.045  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.343  -1.871   0.669  1.00  0.00           C  
HETATM   29  C23 UNL     1      -4.697  -1.642  -0.653  1.00  0.00           C  
HETATM   30  C24 UNL     1      -3.833  -2.209  -1.588  1.00  0.00           C  
HETATM   31  C25 UNL     1      -2.681  -2.950  -1.202  1.00  0.00           C  
HETATM   32  C26 UNL     1      -5.830  -0.738  -1.055  1.00  0.00           C  
HETATM   33  C27 UNL     1      -5.449   0.572  -1.155  1.00  0.00           C  
HETATM   34  N4  UNL     1      -4.355   1.153  -0.472  1.00  0.00           N  
HETATM   35  C28 UNL     1      -2.983   0.838  -0.439  1.00  0.00           C  
HETATM   36  O4  UNL     1      -2.503   0.711   0.736  1.00  0.00           O  
HETATM   37  H1  UNL     1      -1.990   3.985  -3.600  1.00  0.00           H  
HETATM   38  H2  UNL     1      -0.155   3.971  -3.459  1.00  0.00           H  
HETATM   39  H3  UNL     1      -0.979   3.470  -5.033  1.00  0.00           H  
HETATM   40  H4  UNL     1      -0.088   1.630  -3.393  1.00  0.00           H  
HETATM   41  H5  UNL     1      -1.742   1.521  -4.157  1.00  0.00           H  
HETATM   42  H6  UNL     1      -2.857   2.493  -2.351  1.00  0.00           H  
HETATM   43  H7  UNL     1      -1.141   2.378  -0.106  1.00  0.00           H  
HETATM   44  H8  UNL     1      -1.890   3.847  -0.862  1.00  0.00           H  
HETATM   45  H9  UNL     1      -0.272   3.333  -1.449  1.00  0.00           H  
HETATM   46  H10 UNL     1      -2.598   0.160  -2.391  1.00  0.00           H  
HETATM   47  H11 UNL     1       0.002   0.780  -1.587  1.00  0.00           H  
HETATM   48  H12 UNL     1      -1.062  -1.447   1.091  1.00  0.00           H  
HETATM   49  H13 UNL     1       0.839  -0.896   2.381  1.00  0.00           H  
HETATM   50  H14 UNL     1       3.314  -0.377   2.258  1.00  0.00           H  
HETATM   51  H15 UNL     1       3.564   2.084   2.624  1.00  0.00           H  
HETATM   52  H16 UNL     1       2.039   1.257   3.117  1.00  0.00           H  
HETATM   53  H17 UNL     1       0.835   2.356   1.231  1.00  0.00           H  
HETATM   54  H18 UNL     1       2.267   3.206  -0.548  1.00  0.00           H  
HETATM   55  H19 UNL     1       3.622   3.610   0.675  1.00  0.00           H  
HETATM   56  H20 UNL     1       2.172   4.584   0.530  1.00  0.00           H  
HETATM   57  H21 UNL     1       2.447   3.930   3.227  1.00  0.00           H  
HETATM   58  H22 UNL     1       1.179   4.619   2.138  1.00  0.00           H  
HETATM   59  H23 UNL     1       0.733   3.238   3.288  1.00  0.00           H  
HETATM   60  H24 UNL     1       3.416   1.327  -1.192  1.00  0.00           H  
HETATM   61  H25 UNL     1       4.955   0.487  -1.246  1.00  0.00           H  
HETATM   62  H26 UNL     1       4.984   2.101  -0.554  1.00  0.00           H  
HETATM   63  H27 UNL     1       4.562  -1.403   0.020  1.00  0.00           H  
HETATM   64  H28 UNL     1       6.045  -0.432   0.444  1.00  0.00           H  
HETATM   65  H29 UNL     1       4.977  -1.087   1.742  1.00  0.00           H  
HETATM   66  H30 UNL     1       0.618  -3.482  -0.300  1.00  0.00           H  
HETATM   67  H31 UNL     1       0.312  -3.558   2.749  1.00  0.00           H  
HETATM   68  H32 UNL     1       1.664  -5.684   2.320  1.00  0.00           H  
HETATM   69  H33 UNL     1       1.099  -5.500   0.628  1.00  0.00           H  
HETATM   70  H34 UNL     1      -0.114  -5.690   1.953  1.00  0.00           H  
HETATM   71  H35 UNL     1       2.407  -2.531   2.736  1.00  0.00           H  
HETATM   72  H36 UNL     1       2.802  -4.192   2.373  1.00  0.00           H  
HETATM   73  H37 UNL     1       2.793  -3.093   0.998  1.00  0.00           H  
HETATM   74  H38 UNL     1      -3.092  -2.708   2.175  1.00  0.00           H  
HETATM   75  H39 UNL     1      -4.816  -1.575   1.657  1.00  0.00           H  
HETATM   76  H40 UNL     1      -3.807  -2.239  -2.704  1.00  0.00           H  
HETATM   77  H41 UNL     1      -2.164  -3.315  -2.138  1.00  0.00           H  
HETATM   78  H42 UNL     1      -6.901  -0.927  -1.288  1.00  0.00           H  
HETATM   79  H43 UNL     1      -6.053   1.201  -1.822  1.00  0.00           H  
HETATM   80  H44 UNL     1      -4.678   2.023   0.137  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4    5   42
CONECT    4   43   44   45
CONECT    5    6   35   46
CONECT    6    7   47
CONECT    7    8    8    9
CONECT    9   10   21   48
CONECT   10   11   49
CONECT   11   12   12   13
CONECT   13   14   18   50
CONECT   14   15   51   52
CONECT   15   16   17   53
CONECT   16   54   55   56
CONECT   17   57   58   59
CONECT   18   19   20
CONECT   19   60   61   62
CONECT   20   63   64   65
CONECT   21   22   25   66
CONECT   22   23   24   67
CONECT   23   68   69   70
CONECT   24   71   72   73
CONECT   25   26
CONECT   26   27   27   31
CONECT   27   28   74
CONECT   28   29   29   75
CONECT   29   30   32
CONECT   30   31   31   76
CONECT   31   77
CONECT   32   33   33   78
CONECT   33   34   79
CONECT   34   35   80
CONECT   35   36   36
END

HMDB0034216
     RDKit          3D
Adouetine X
 80 81  0  0  0  0  0  0  0  0999 V2000
   -1.0564    3.5018   -3.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844    2.0545   -3.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361    2.0760   -2.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423    2.9495   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402    0.6410   -1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761    0.0612   -1.2889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151   -1.1160   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423   -1.9530   -1.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -1.6977    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970   -0.9849    1.3268 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -0.3507    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1105   -0.4256   -0.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    0.4195    1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198    1.5777    2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640    2.6933    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    3.4846    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280    3.6985    2.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    0.5986    0.6653 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350    1.1923   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011   -0.6547    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630   -3.1628    0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184   -3.7208    1.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -5.2715    1.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -3.3015    1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742   -3.8765    0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689   -3.1409    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963   -2.6102    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425   -1.8711    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966   -1.6423   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326   -2.2089   -1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810   -2.9496   -1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8304   -0.7379   -1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4486    0.5720   -1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3554    1.1527   -0.4718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830    0.8377   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5032    0.7115    0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901    3.9854   -3.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553    3.9713   -3.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791    3.4704   -5.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878    1.6303   -3.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417    1.5206   -4.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    2.4933   -2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1408    2.3783   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897    3.8467   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716    3.3328   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979    0.1595   -2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    0.7800   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -1.4469    1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   -0.8965    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138   -0.3769    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    2.0844    2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386    1.2571    3.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    2.3557    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665    3.2055   -0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220    3.6104    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720    4.5842    0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    3.9300    3.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    4.6185    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    3.2380    3.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165    1.3267   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546    0.4870   -1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9842    2.1012   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620   -1.4033    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448   -0.4321    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9771   -1.0870    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183   -3.4824   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121   -3.5576    2.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636   -5.6839    2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986   -5.5004    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138   -5.6903    1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072   -2.5308    2.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015   -4.1925    2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930   -3.0932    0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918   -2.7077    2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162   -1.5752    1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8065   -2.2389   -2.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641   -3.3148   -2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9011   -0.9273   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0534    1.2011   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776    2.0235    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 18 20  1  0
  9 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 29 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35  5  1  0
 31 26  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  6 47  1  0
  9 48  1  0
 10 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 27 74  1  0
 28 75  1  0
 30 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 34 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(dimethylamino)-4-Methyl-N-[3-(1-methylethyl)-7-(1-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]-hexadeca-10,12,14,15-tetraen-4-yl]pentanamide, 9ci	HMDB
Ceanothamine b	HMDB
N-[(10Z)-7-(Butan-2-yl)-5,8-dihydroxy-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-4-methylpentanimidate	Generator

Chemical Formula

C₂₈H₄₄N₄O₄

Average Molecular Weight

500.6734

Monoisotopic Molecular Weight

500.336255916

IUPAC Name

N-[(10Z)-7-(butan-2-yl)-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide

Traditional Name

2-(dimethylamino)-N-[(10Z)-3-isopropyl-5,8-dioxo-7-(sec-butyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-4-methylpentanamide

CAS Registry Number

19542-37-1

SMILES

CCC(C)C1NC(=O)C(NC(=O)C(CC(C)C)N(C)C)C(OC2=CC=C(C=C2)\C=C/NC1=O)C(C)C

InChI Identifier

InChI=1S/C28H44N4O4/c1-9-19(6)23-27(34)29-15-14-20-10-12-21(13-11-20)36-25(18(4)5)24(28(35)30-23)31-26(33)22(32(7)8)16-17(2)3/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,34)(H,30,35)(H,31,33)/b15-14-

InChI Key

OMVRKRVDDRUXPW-PFONDFGASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid amide
Alpha-amino acid or derivatives
Alkyl aryl ether
N-acyl-amine
Fatty amide
Fatty acyl
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Lactam
Carboxamide group
Amino acid or derivatives
Oxacycle
Ether
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034216)

Cellular substructure

Membrane (HMDB: HMDB0034216)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034216)

Source

Exogenous

Food

Food (HMDB: HMDB0034216)

Tea

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0034216)

Not Available

Nutrient (HMDB: HMDB0034216)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	279 - 280.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.56 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	0.02 g/L	ALOGPS
logP	3.42	ALOGPS
logP	3.89	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.38	ChemAxon
pKa (Strongest Basic)	7.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	99.77 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	141.77 m³·mol⁻¹	ChemAxon
Polarizability	55.35 Å³	ChemAxon
Number of Rings	2	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
DeepCCS	[M+H]+	228.317	30932474
DeepCCS	[M-H]-	225.921	30932474
DeepCCS	[M-2H]-	258.804	30932474
DeepCCS	[M+Na]+	234.229	30932474
AllCCS	[M+H]+	227.3	32859911
AllCCS	[M+H-H2O]+	225.7	32859911
AllCCS	[M+NH4]+	228.7	32859911
AllCCS	[M+Na]+	229.1	32859911
AllCCS	[M-H]-	213.0	32859911
AllCCS	[M+Na-2H]-	215.3	32859911
AllCCS	[M+HCOO]-	217.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Adouetine X	CCC(C)C1NC(=O)C(NC(=O)C(CC(C)C)N(C)C)C(OC2=CC=C(C=C2)\C=C/NC1=O)C(C)C	4643.9	Standard polar	33892256
Adouetine X	CCC(C)C1NC(=O)C(NC(=O)C(CC(C)C)N(C)C)C(OC2=CC=C(C=C2)\C=C/NC1=O)C(C)C	3082.3	Standard non polar	33892256
Adouetine X	CCC(C)C1NC(=O)C(NC(=O)C(CC(C)C)N(C)C)C(OC2=CC=C(C=C2)\C=C/NC1=O)C(C)C	3622.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Adouetine X,1TMS,isomer #1	CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC(C(C)C)C(NC(=O)C(CC(C)C)N(C)C)C(=O)N1[Si](C)(C)C	3520.9	Semi standard non polar	33892256
Adouetine X,1TMS,isomer #1	CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC(C(C)C)C(NC(=O)C(CC(C)C)N(C)C)C(=O)N1[Si](C)(C)C	3388.4	Standard non polar	33892256
Adouetine X,1TMS,isomer #2	CCC(C)C1NC(=O)C(N(C(=O)C(CC(C)C)N(C)C)[Si](C)(C)C)C(C(C)C)OC2=CC=C(/C=C\NC1=O)C=C2	3599.3	Semi standard non polar	33892256
Adouetine X,1TMS,isomer #2	CCC(C)C1NC(=O)C(N(C(=O)C(CC(C)C)N(C)C)[Si](C)(C)C)C(C(C)C)OC2=CC=C(/C=C\NC1=O)C=C2	3395.7	Standard non polar	33892256
Adouetine X,1TMS,isomer #3	CCC(C)C1NC(=O)C(NC(=O)C(CC(C)C)N(C)C)C(C(C)C)OC2=CC=C(/C=C\N([Si](C)(C)C)C1=O)C=C2	3555.7	Semi standard non polar	33892256
Adouetine X,1TMS,isomer #3	CCC(C)C1NC(=O)C(NC(=O)C(CC(C)C)N(C)C)C(C(C)C)OC2=CC=C(/C=C\N([Si](C)(C)C)C1=O)C=C2	3377.6	Standard non polar	33892256
Adouetine X,2TMS,isomer #1	CCC(C)C1C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC(C(C)C)C(NC(=O)C(CC(C)C)N(C)C)C(=O)N1[Si](C)(C)C	3414.5	Semi standard non polar	33892256
Adouetine X,2TMS,isomer #1	CCC(C)C1C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC(C(C)C)C(NC(=O)C(CC(C)C)N(C)C)C(=O)N1[Si](C)(C)C	3479.4	Standard non polar	33892256
Adouetine X,2TMS,isomer #2	CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC(C(C)C)C(N(C(=O)C(CC(C)C)N(C)C)[Si](C)(C)C)C(=O)N1[Si](C)(C)C	3447.9	Semi standard non polar	33892256
Adouetine X,2TMS,isomer #2	CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC(C(C)C)C(N(C(=O)C(CC(C)C)N(C)C)[Si](C)(C)C)C(=O)N1[Si](C)(C)C	3510.4	Standard non polar	33892256
Adouetine X,2TMS,isomer #3	CCC(C)C1NC(=O)C(N(C(=O)C(CC(C)C)N(C)C)[Si](C)(C)C)C(C(C)C)OC2=CC=C(/C=C\N([Si](C)(C)C)C1=O)C=C2	3465.6	Semi standard non polar	33892256
Adouetine X,2TMS,isomer #3	CCC(C)C1NC(=O)C(N(C(=O)C(CC(C)C)N(C)C)[Si](C)(C)C)C(C(C)C)OC2=CC=C(/C=C\N([Si](C)(C)C)C1=O)C=C2	3501.3	Standard non polar	33892256
Adouetine X,3TMS,isomer #1	CCC(C)C1C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC(C(C)C)C(N(C(=O)C(CC(C)C)N(C)C)[Si](C)(C)C)C(=O)N1[Si](C)(C)C	3411.9	Semi standard non polar	33892256
Adouetine X,3TMS,isomer #1	CCC(C)C1C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC(C(C)C)C(N(C(=O)C(CC(C)C)N(C)C)[Si](C)(C)C)C(=O)N1[Si](C)(C)C	3593.6	Standard non polar	33892256
Adouetine X,1TBDMS,isomer #1	CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC(C(C)C)C(NC(=O)C(CC(C)C)N(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	3765.4	Semi standard non polar	33892256
Adouetine X,1TBDMS,isomer #1	CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC(C(C)C)C(NC(=O)C(CC(C)C)N(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	3569.7	Standard non polar	33892256
Adouetine X,1TBDMS,isomer #2	CCC(C)C1NC(=O)C(N(C(=O)C(CC(C)C)N(C)C)[Si](C)(C)C(C)(C)C)C(C(C)C)OC2=CC=C(/C=C\NC1=O)C=C2	3811.5	Semi standard non polar	33892256
Adouetine X,1TBDMS,isomer #2	CCC(C)C1NC(=O)C(N(C(=O)C(CC(C)C)N(C)C)[Si](C)(C)C(C)(C)C)C(C(C)C)OC2=CC=C(/C=C\NC1=O)C=C2	3579.7	Standard non polar	33892256
Adouetine X,1TBDMS,isomer #3	CCC(C)C1NC(=O)C(NC(=O)C(CC(C)C)N(C)C)C(C(C)C)OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C1=O)C=C2	3820.7	Semi standard non polar	33892256
Adouetine X,1TBDMS,isomer #3	CCC(C)C1NC(=O)C(NC(=O)C(CC(C)C)N(C)C)C(C(C)C)OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C1=O)C=C2	3548.4	Standard non polar	33892256
Adouetine X,2TBDMS,isomer #1	CCC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC(C(C)C)C(NC(=O)C(CC(C)C)N(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	3903.8	Semi standard non polar	33892256
Adouetine X,2TBDMS,isomer #1	CCC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC(C(C)C)C(NC(=O)C(CC(C)C)N(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	3805.6	Standard non polar	33892256
Adouetine X,2TBDMS,isomer #2	CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC(C(C)C)C(N(C(=O)C(CC(C)C)N(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	3879.1	Semi standard non polar	33892256
Adouetine X,2TBDMS,isomer #2	CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC(C(C)C)C(N(C(=O)C(CC(C)C)N(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	3855.9	Standard non polar	33892256
Adouetine X,2TBDMS,isomer #3	CCC(C)C1NC(=O)C(N(C(=O)C(CC(C)C)N(C)C)[Si](C)(C)C(C)(C)C)C(C(C)C)OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C1=O)C=C2	3909.5	Semi standard non polar	33892256
Adouetine X,2TBDMS,isomer #3	CCC(C)C1NC(=O)C(N(C(=O)C(CC(C)C)N(C)C)[Si](C)(C)C(C)(C)C)C(C(C)C)OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C1=O)C=C2	3831.5	Standard non polar	33892256
Adouetine X,3TBDMS,isomer #1	CCC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC(C(C)C)C(N(C(=O)C(CC(C)C)N(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4079.7	Semi standard non polar	33892256
Adouetine X,3TBDMS,isomer #1	CCC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC(C(C)C)C(N(C(=O)C(CC(C)C)N(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4068.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Adouetine X GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-3900100000-8d28b211ecc20d926511	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 - Adouetine X 10V, Positive-QTOF	splash10-0zfr-0309380000-a14e24378e7eea4ee315	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adouetine X 20V, Positive-QTOF	splash10-08fr-4809000000-0d576f77e6e92dab39d3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adouetine X 40V, Positive-QTOF	splash10-07bg-9204000000-eb093bfa50170d9b3472	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adouetine X 10V, Negative-QTOF	splash10-0002-0101900000-5abb2ce6187fa58d4859	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adouetine X 20V, Negative-QTOF	splash10-0a4m-1305900000-a349748998f63da37cee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adouetine X 40V, Negative-QTOF	splash10-0a4i-7109100000-1b1aa23dcaa765112606	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adouetine X 10V, Negative-QTOF	splash10-0002-0000900000-0a57285b5ad94cafd8ae	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adouetine X 20V, Negative-QTOF	splash10-052e-2509500000-00ea92c618b6a097fc4d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adouetine X 40V, Negative-QTOF	splash10-01ox-6429100000-303f9b51f848e8bead44	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adouetine X 10V, Positive-QTOF	splash10-0udi-0100090000-bbbd329dc79720ab3d18	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adouetine X 20V, Positive-QTOF	splash10-0w29-3605390000-806aa0d1399ee9cc6b27	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adouetine X 40V, Positive-QTOF	splash10-0w2c-4209000000-e3f83022728e04799dd2	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5316533

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1841251

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Adouetine X (HMDB0034216)

MOL for HMDB0034216 (Adouetine X)

3D MOL for HMDB0034216 (Adouetine X)

3D SDF for HMDB0034216 (Adouetine X)

3D-SDF for HMDB0034216 (Adouetine X)

PDB for HMDB0034216 (Adouetine X)

3D PDB for HMDB0034216 (Adouetine X)

SMILES for HMDB0034216 (Adouetine X)

INCHI for HMDB0034216 (Adouetine X)

Structure for HMDB0034216 (Adouetine X)

3D Structure for HMDB0034216 (Adouetine X)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra