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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:09:51 UTC

Update Date

2022-03-07 02:55:33 UTC

HMDB ID

HMDB0037910

Secondary Accession Numbers

HMDB37910

Metabolite Identification

Common Name

Tragopogonsaponin A

Description

Tragopogonsaponin A belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Tragopogonsaponin A.

Structure

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


  Mrv0541 02241211002D          

 46 51  0  0  0  0            999 V2000
   -0.0116   -0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293   -0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893   -0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893    0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728    2.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728    1.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    1.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293    1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293    0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739    2.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739    1.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139    1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139    0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728    0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303   -0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739    0.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    1.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139   -0.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541    0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126   -0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565   -0.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    3.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139    3.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0264    3.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714   -1.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714   -2.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864   -2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3014   -2.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3014   -1.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864   -0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864   -3.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3014   -3.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163   -2.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163   -0.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864   -0.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714   -3.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 30  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 11  1  0  0  0  0
  4 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  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
 12 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 35  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 41  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  2  0  0  0  0
M  END

HMDB0037910
     RDKit          3D
Tragopogonsaponin A
102107  0  0  0  0  0  0  0  0999 V2000
   -8.0983   -1.0594    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0969   -0.0317   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6088    0.5871   -1.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9677    1.0194    0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9545    0.6452    1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5957    0.5502    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302    1.9624    1.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117    2.2345    2.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921    2.9702    0.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212   -0.3174    2.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1246   -1.4332    2.7464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355   -0.6059    1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379   -0.8755   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051   -2.2152   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316    0.2046   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662    1.0827   -1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4813    1.1714   -2.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5388    0.1885   -1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272    0.7236   -0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    2.0492   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058    1.1901   -1.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    1.5630   -1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    0.3774   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603    0.7175    0.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719    0.0204   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137    1.0002   -0.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9183    0.7095   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1924   -0.4309   -1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2306   -1.0702   -2.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4588   -0.8711   -2.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6190    0.6486    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3386    1.8319    0.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0393   -0.4862    1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4537   -0.3463    2.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5511   -0.6061    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2630   -1.9913    1.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971    0.0317    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8107   -1.5634    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857   -1.9711   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802   -1.0005   -0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7377    0.3312   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 80  1  0
 32 81  1  0
 33 82  1  0
 34 83  1  0
 35 84  1  0
 36 85  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  0
 42 96  1  0
 44 97  1  0
 44 98  1  0
 44 99  1  0
 45100  1  0
 46101  1  0
 46102  1  0
M  END


  Mrv0541 02241211002D          

 46 51  0  0  0  0            999 V2000
   -0.0116   -0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293   -0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893   -0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893    0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728    2.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728    1.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    1.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293    1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293    0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739    2.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739    1.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139    1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139    0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728    0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303   -0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739    0.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    1.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139   -0.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541    0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126   -0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565   -0.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    3.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139    3.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0264    3.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714   -1.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714   -2.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864   -2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3014   -2.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5864   -0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864   -3.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3014   -3.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163   -2.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163   -0.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864   -0.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8714   -3.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 30  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 11  1  0  0  0  0
  4 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  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
 12 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 35  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 41  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037910

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O10/c1-31(2)14-15-36(30(43)44)19(16-31)18-8-9-21-33(5)12-11-23(45-29-26(40)24(38)25(39)27(46-29)28(41)42)32(3,4)20(33)10-13-34(21,6)35(18,7)17-22(36)37/h8,19-27,29,37-40H,9-17H2,1-7H3,(H,41,42)(H,43,44)

> <INCHI_KEY>
AJLARCXOASFHQQ-UHFFFAOYSA-N

> <FORMULA>
C36H56O10

> <MOLECULAR_WEIGHT>
648.8238

> <EXACT_MASS>
648.387348012

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
72.00898930654394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(8a-carboxy-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.9134612586666653

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.648747549872982

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5540294503983865

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0579671638900763

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
167.42070000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(8a-carboxy-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037910
     RDKit          3D
Tragopogonsaponin A
102107  0  0  0  0  0  0  0  0999 V2000
   -8.0983   -1.0594    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0969   -0.0317   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6088    0.5871   -1.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9677    1.0194    0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9545    0.6452    1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5957    0.5502    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302    1.9624    1.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117    2.2345    2.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921    2.9702    0.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212   -0.3174    2.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1246   -1.4332    2.7464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355   -0.6059    1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379   -0.8755   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051   -2.2152   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316    0.2046   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662    1.0827   -1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4813    1.1714   -2.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5388    0.1885   -1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272    0.7236   -0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    2.0492   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058    1.1901   -1.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    1.5630   -1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    0.3774   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603    0.7175    0.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719    0.0204   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137    1.0002   -0.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9183    0.7095   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1924   -0.4309   -1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2306   -1.0702   -2.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4588   -0.8711   -2.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6190    0.6486    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3386    1.8319    0.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0393   -0.4862    1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4537   -0.3463    2.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5511   -0.6061    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2630   -1.9913    1.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971    0.0317    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921    1.0491    1.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167   -1.2774    1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -0.1168    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107   -1.5634    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857   -1.9711   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802   -1.0005   -0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793   -1.6763   -2.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7377    0.3312   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7199   -0.6687   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1216   -0.7839   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8366   -2.0839   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0840   -1.1866    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8425    0.5265   -2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9249    1.6341   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4903    0.0261   -1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9550    1.0597    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8082    2.0360    0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3807   -0.2063    2.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0425    1.5008    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9278    3.8692    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    0.3071    3.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334   -1.6785    2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    0.2259    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109   -1.4999    1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -3.0691   -0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964   -2.2922   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196   -2.4630    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030    1.8551   -1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529    1.0723   -3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    2.2342   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -0.2307   -2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144    2.0283    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784    2.2514    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400    2.9279   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    0.4208   -2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    2.0722   -2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142    2.4625   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091    1.7385   -1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384   -0.4463   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480   -0.7422   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    1.6277   -1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2464   -0.2195   -2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7007    0.5076    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4036    1.8350    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051   -1.4584    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062   -1.0431    2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1566   -0.2032    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3338   -2.4015    0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259    0.7916    2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759    2.0676    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742    0.9859    2.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473   -1.0440    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035   -1.9295    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -1.7707    2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501    0.2821    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206   -2.1909    0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -1.9539    1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -2.0518   -1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870   -3.0223   -0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   -2.7464   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8278   -1.2456   -2.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730   -1.4547   -3.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1633    1.3163   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6650   -0.8652   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7785   -1.6239    0.0435 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  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 23 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 15 45  1  0
 45 46  1  0
 46  2  1  0
 45  6  1  0
 43 13  1  0
 43 18  1  0
 40 19  1  0
 35 25  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  9 57  1  0
 10 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 14 62  1  0
 14 63  1  0
 14 64  1  0
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 18 68  1  0
 20 69  1  0
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 27 78  1  0
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 32 81  1  0
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 34 83  1  0
 35 84  1  0
 36 85  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
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 41 94  1  0
 42 95  1  0
 42 96  1  0
 44 97  1  0
 44 98  1  0
 44 99  1  0
 45100  1  0
 46101  1  0
 46102  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.022  -1.074   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.361  -1.844   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.593  -1.074   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.593   0.463   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.593   2.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.363   5.078   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.363   3.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.977   2.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.750   3.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.361   2.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.361   1.233   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.022   0.463   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.022   2.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.978   5.078   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.978   3.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.746   2.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.746   1.233   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.363   0.463   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.977   1.233   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.977  -0.307   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.978   0.463   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.978   2.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.364   2.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.746  -0.307   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.408   1.233   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.637   0.463   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.637  -1.074   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.025  -1.844   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.178  -3.233   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.408  -1.844   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.638  -3.233   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.978   7.234   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.746   5.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.516   7.234   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.360  -2.614   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.360  -4.154   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.695  -4.924   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.029  -4.154   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.029  -2.614   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.695  -1.844   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.695  -6.464   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -8.029  -7.234   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -9.364  -4.924   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -9.364  -1.844   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -6.695  -0.307   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -5.360  -7.234   0.000  0.00  0.00           O+0
CONECT    1    2   12   30                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11   19                                             
CONECT    5    4                                                            
CONECT    6    7   33                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    4   10   12                                                  
CONECT   12    1   11   13   25                                             
CONECT   13   12                                                            
CONECT   14   15   33                                                       
CONECT   15   14   16                                                       
CONECT   16    7   15   17   22                                             
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19    4    8   18   20                                             
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   16   21   23                                                  
CONECT   23   22                                                            
CONECT   24   17                                                            
CONECT   25   12   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   35                                                       
CONECT   29   30                                                            
CONECT   30    1   27   29   31                                             
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33    6   14   32   34                                             
CONECT   34   33                                                            
CONECT   35   28   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   44                                                  
CONECT   40   35   39   45                                                  
CONECT   41   37   42   46                                                  
CONECT   42   41                                                            
CONECT   43   38                                                            
CONECT   44   39                                                            
CONECT   45   40                                                            
CONECT   46   41                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

COMPND    HMDB0037910
HETATM    1  C1  UNL     1      -8.098  -1.059   0.274  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.097  -0.032  -0.183  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.609   0.587  -1.456  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.968   1.019   0.875  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.954   0.645   1.969  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.596   0.550   1.400  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.030   1.962   1.489  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.012   2.234   2.137  1.00  0.00           O  
HETATM    9  O2  UNL     1      -4.692   2.970   0.815  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.621  -0.317   2.091  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.125  -1.433   2.746  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.335  -0.606   1.380  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.438  -0.876  -0.081  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.205  -2.215  -0.170  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.332   0.205  -0.590  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.866   1.083  -1.440  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.481   1.171  -2.012  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.539   0.188  -1.439  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.627   0.724  -0.666  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.159   2.049  -0.083  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.706   1.190  -1.664  1.00  0.00           C  
HETATM   22  C19 UNL     1       2.974   1.563  -1.044  1.00  0.00           C  
HETATM   23  C20 UNL     1       3.552   0.377  -0.287  1.00  0.00           C  
HETATM   24  O4  UNL     1       4.760   0.717   0.296  1.00  0.00           O  
HETATM   25  C21 UNL     1       5.872   0.020  -0.175  1.00  0.00           C  
HETATM   26  O5  UNL     1       6.614   1.000  -0.848  1.00  0.00           O  
HETATM   27  C22 UNL     1       7.918   0.709  -1.080  1.00  0.00           C  
HETATM   28  C23 UNL     1       8.192  -0.431  -1.955  1.00  0.00           C  
HETATM   29  O6  UNL     1       7.231  -1.070  -2.452  1.00  0.00           O  
HETATM   30  O7  UNL     1       9.459  -0.871  -2.287  1.00  0.00           O  
HETATM   31  C24 UNL     1       8.619   0.649   0.262  1.00  0.00           C  
HETATM   32  O8  UNL     1       8.339   1.832   0.933  1.00  0.00           O  
HETATM   33  C25 UNL     1       8.039  -0.486   1.047  1.00  0.00           C  
HETATM   34  O9  UNL     1       8.454  -0.346   2.371  1.00  0.00           O  
HETATM   35  C26 UNL     1       6.551  -0.606   0.977  1.00  0.00           C  
HETATM   36  O10 UNL     1       6.263  -1.991   1.024  1.00  0.00           O  
HETATM   37  C27 UNL     1       2.597   0.032   0.794  1.00  0.00           C  
HETATM   38  C28 UNL     1       2.792   1.049   1.947  1.00  0.00           C  
HETATM   39  C29 UNL     1       3.117  -1.277   1.417  1.00  0.00           C  
HETATM   40  C30 UNL     1       1.153  -0.117   0.422  1.00  0.00           C  
HETATM   41  C31 UNL     1       0.811  -1.563   0.406  1.00  0.00           C  
HETATM   42  C32 UNL     1      -0.186  -1.971  -0.604  1.00  0.00           C  
HETATM   43  C33 UNL     1      -1.280  -1.001  -0.929  1.00  0.00           C  
HETATM   44  C34 UNL     1      -1.879  -1.676  -2.219  1.00  0.00           C  
HETATM   45  C35 UNL     1      -4.738   0.331  -0.095  1.00  0.00           C  
HETATM   46  C36 UNL     1      -5.720  -0.669  -0.489  1.00  0.00           C  
HETATM   47  H1  UNL     1      -9.122  -0.784  -0.035  1.00  0.00           H  
HETATM   48  H2  UNL     1      -7.837  -2.084  -0.126  1.00  0.00           H  
HETATM   49  H3  UNL     1      -8.084  -1.187   1.391  1.00  0.00           H  
HETATM   50  H4  UNL     1      -6.843   0.526  -2.271  1.00  0.00           H  
HETATM   51  H5  UNL     1      -7.925   1.634  -1.344  1.00  0.00           H  
HETATM   52  H6  UNL     1      -8.490   0.026  -1.853  1.00  0.00           H  
HETATM   53  H7  UNL     1      -7.955   1.060   1.424  1.00  0.00           H  
HETATM   54  H8  UNL     1      -6.808   2.036   0.496  1.00  0.00           H  
HETATM   55  H9  UNL     1      -6.381  -0.206   2.478  1.00  0.00           H  
HETATM   56  H10 UNL     1      -6.042   1.501   2.707  1.00  0.00           H  
HETATM   57  H11 UNL     1      -4.928   3.869   1.184  1.00  0.00           H  
HETATM   58  H12 UNL     1      -3.303   0.307   3.005  1.00  0.00           H  
HETATM   59  H13 UNL     1      -5.033  -1.678   2.591  1.00  0.00           H  
HETATM   60  H14 UNL     1      -1.632   0.226   1.577  1.00  0.00           H  
HETATM   61  H15 UNL     1      -1.911  -1.500   1.869  1.00  0.00           H  
HETATM   62  H16 UNL     1      -2.475  -3.069  -0.220  1.00  0.00           H  
HETATM   63  H17 UNL     1      -3.796  -2.292  -1.078  1.00  0.00           H  
HETATM   64  H18 UNL     1      -3.720  -2.463   0.775  1.00  0.00           H  
HETATM   65  H19 UNL     1      -3.603   1.855  -1.773  1.00  0.00           H  
HETATM   66  H20 UNL     1      -1.653   1.072  -3.127  1.00  0.00           H  
HETATM   67  H21 UNL     1      -1.189   2.234  -1.889  1.00  0.00           H  
HETATM   68  H22 UNL     1      -0.016  -0.231  -2.381  1.00  0.00           H  
HETATM   69  H23 UNL     1      -0.914   2.028   0.178  1.00  0.00           H  
HETATM   70  H24 UNL     1       0.678   2.251   0.900  1.00  0.00           H  
HETATM   71  H25 UNL     1       0.440   2.928  -0.695  1.00  0.00           H  
HETATM   72  H26 UNL     1       1.879   0.421  -2.441  1.00  0.00           H  
HETATM   73  H27 UNL     1       1.292   2.072  -2.220  1.00  0.00           H  
HETATM   74  H28 UNL     1       3.014   2.462  -0.437  1.00  0.00           H  
HETATM   75  H29 UNL     1       3.709   1.739  -1.888  1.00  0.00           H  
HETATM   76  H30 UNL     1       3.638  -0.446  -1.011  1.00  0.00           H  
HETATM   77  H31 UNL     1       5.548  -0.742  -0.893  1.00  0.00           H  
HETATM   78  H32 UNL     1       8.358   1.628  -1.579  1.00  0.00           H  
HETATM   79  H33 UNL     1      10.246  -0.220  -2.281  1.00  0.00           H  
HETATM   80  H34 UNL     1       9.701   0.508   0.174  1.00  0.00           H  
HETATM   81  H35 UNL     1       7.404   1.835   1.302  1.00  0.00           H  
HETATM   82  H36 UNL     1       8.505  -1.458   0.707  1.00  0.00           H  
HETATM   83  H37 UNL     1       8.006  -1.043   2.938  1.00  0.00           H  
HETATM   84  H38 UNL     1       6.157  -0.203   1.957  1.00  0.00           H  
HETATM   85  H39 UNL     1       6.334  -2.402   0.125  1.00  0.00           H  
HETATM   86  H40 UNL     1       3.726   0.792   2.511  1.00  0.00           H  
HETATM   87  H41 UNL     1       2.976   2.068   1.551  1.00  0.00           H  
HETATM   88  H42 UNL     1       1.974   0.986   2.664  1.00  0.00           H  
HETATM   89  H43 UNL     1       3.947  -1.044   2.153  1.00  0.00           H  
HETATM   90  H44 UNL     1       3.603  -1.929   0.668  1.00  0.00           H  
HETATM   91  H45 UNL     1       2.361  -1.771   2.048  1.00  0.00           H  
HETATM   92  H46 UNL     1       0.650   0.282   1.376  1.00  0.00           H  
HETATM   93  H47 UNL     1       1.721  -2.191   0.187  1.00  0.00           H  
HETATM   94  H48 UNL     1       0.465  -1.954   1.391  1.00  0.00           H  
HETATM   95  H49 UNL     1       0.396  -2.052  -1.585  1.00  0.00           H  
HETATM   96  H50 UNL     1      -0.487  -3.022  -0.461  1.00  0.00           H  
HETATM   97  H51 UNL     1      -1.971  -2.746  -2.113  1.00  0.00           H  
HETATM   98  H52 UNL     1      -2.828  -1.246  -2.501  1.00  0.00           H  
HETATM   99  H53 UNL     1      -1.173  -1.455  -3.074  1.00  0.00           H  
HETATM  100  H54 UNL     1      -5.163   1.316  -0.472  1.00  0.00           H  
HETATM  101  H55 UNL     1      -5.665  -0.865  -1.560  1.00  0.00           H  
HETATM  102  H56 UNL     1      -5.778  -1.624   0.044  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    4   46
CONECT    3   50   51   52
CONECT    4    5   53   54
CONECT    5    6   55   56
CONECT    6    7   10   45
CONECT    7    8    8    9
CONECT    9   57
CONECT   10   11   12   58
CONECT   11   59
CONECT   12   13   60   61
CONECT   13   14   15   43
CONECT   14   62   63   64
CONECT   15   16   16   45
CONECT   16   17   65
CONECT   17   18   66   67
CONECT   18   19   43   68
CONECT   19   20   21   40
CONECT   20   69   70   71
CONECT   21   22   72   73
CONECT   22   23   74   75
CONECT   23   24   37   76
CONECT   24   25
CONECT   25   26   35   77
CONECT   26   27
CONECT   27   28   31   78
CONECT   28   29   29   30
CONECT   30   79
CONECT   31   32   33   80
CONECT   32   81
CONECT   33   34   35   82
CONECT   34   83
CONECT   35   36   84
CONECT   36   85
CONECT   37   38   39   40
CONECT   38   86   87   88
CONECT   39   89   90   91
CONECT   40   41   92
CONECT   41   42   93   94
CONECT   42   43   95   96
CONECT   43   44
CONECT   44   97   98   99
CONECT   45   46  100
CONECT   46  101  102
END

HMDB0037910
     RDKit          3D
Tragopogonsaponin A
102107  0  0  0  0  0  0  0  0999 V2000
   -8.0983   -1.0594    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0969   -0.0317   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6088    0.5871   -1.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9677    1.0194    0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9545    0.6452    1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5957    0.5502    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302    1.9624    1.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117    2.2345    2.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921    2.9702    0.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212   -0.3174    2.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1246   -1.4332    2.7464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355   -0.6059    1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379   -0.8755   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051   -2.2152   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316    0.2046   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662    1.0827   -1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4813    1.1714   -2.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5388    0.1885   -1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6272    0.7236   -0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589    2.0492   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058    1.1901   -1.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    1.5630   -1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5516    0.3774   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603    0.7175    0.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719    0.0204   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137    1.0002   -0.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9183    0.7095   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1924   -0.4309   -1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2306   -1.0702   -2.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4588   -0.8711   -2.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6190    0.6486    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3386    1.8319    0.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0393   -0.4862    1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4537   -0.3463    2.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5511   -0.6061    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2630   -1.9913    1.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971    0.0317    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921    1.0491    1.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167   -1.2774    1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -0.1168    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107   -1.5634    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857   -1.9711   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802   -1.0005   -0.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793   -1.6763   -2.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7377    0.3312   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7199   -0.6687   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1216   -0.7839   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8366   -2.0839   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0840   -1.1866    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8425    0.5265   -2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9249    1.6341   -1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4903    0.0261   -1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9550    1.0597    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8082    2.0360    0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3807   -0.2063    2.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0425    1.5008    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9278    3.8692    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    0.3071    3.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334   -1.6785    2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    0.2259    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109   -1.4999    1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -3.0691   -0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964   -2.2922   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196   -2.4630    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030    1.8551   -1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529    1.0723   -3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    2.2342   -1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -0.2307   -2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144    2.0283    0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784    2.2514    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4400    2.9279   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    0.4208   -2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923    2.0722   -2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142    2.4625   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091    1.7385   -1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384   -0.4463   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480   -0.7422   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    1.6277   -1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2464   -0.2195   -2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7007    0.5076    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4036    1.8350    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5051   -1.4584    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062   -1.0431    2.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1566   -0.2032    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3338   -2.4015    0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259    0.7916    2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759    2.0676    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742    0.9859    2.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473   -1.0440    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035   -1.9295    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -1.7707    2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501    0.2821    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206   -2.1909    0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -1.9539    1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -2.0518   -1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870   -3.0223   -0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   -2.7464   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8278   -1.2456   -2.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730   -1.4547   -3.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1633    1.3163   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6650   -0.8652   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7785   -1.6239    0.0435 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  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 23 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 15 45  1  0
 45 46  1  0
 46  2  1  0
 45  6  1  0
 43 13  1  0
 43 18  1  0
 40 19  1  0
 35 25  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  9 57  1  0
 10 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 14 62  1  0
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 18 68  1  0
 20 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
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 25 77  1  0
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 31 80  1  0
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 34 83  1  0
 35 84  1  0
 36 85  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  0
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 44 97  1  0
 44 98  1  0
 44 99  1  0
 45100  1  0
 46101  1  0
 46102  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-[(8a-Carboxy-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₃₆H₅₆O₁₀

Average Molecular Weight

648.8238

Monoisotopic Molecular Weight

648.387348012

IUPAC Name

6-[(8a-carboxy-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(8a-carboxy-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

134361-64-1

SMILES

CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C36H56O10/c1-31(2)14-15-36(30(43)44)19(16-31)18-8-9-21-33(5)12-11-23(45-29-26(40)24(38)25(39)27(46-29)28(41)42)32(3,4)20(33)10-13-34(21,6)35(18,7)17-22(36)37/h8,19-27,29,37-40H,9-17H2,1-7H3,(H,41,42)(H,43,44)

InChI Key

AJLARCXOASFHQQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Pyran
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037910)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037910)

Source

Endogenous

Endogenous (HMDB: HMDB0037910)

Plant

Plant (HMDB: HMDB0037910)

Animal

Animal (HMDB: HMDB0037910)

Exogenous

Food

Food (HMDB: HMDB0037910)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037910)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037910)

Cellular process

Cell signaling (HMDB: HMDB0037910)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037910)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037910)

Nutrient

Nutrient (HMDB: HMDB0037910)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037910)

Emulsifier (HMDB: HMDB0037910)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.021 g/L	ALOGPS
logP	3.91	ALOGPS
logP	3.91	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.55	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	167.42 m³·mol⁻¹	ChemAxon
Polarizability	72.01 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	245.061	31661259
DarkChem	[M-H]-	234.105	31661259
DeepCCS	[M-2H]-	277.493	30932474
DeepCCS	[M+Na]+	252.159	30932474
AllCCS	[M+H]+	249.9	32859911
AllCCS	[M+H-H2O]+	249.2	32859911
AllCCS	[M+NH4]+	250.4	32859911
AllCCS	[M+Na]+	250.6	32859911
AllCCS	[M-H]-	226.5	32859911
AllCCS	[M+Na-2H]-	230.6	32859911
AllCCS	[M+HCOO]-	235.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tragopogonsaponin A	CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O	3606.4	Standard polar	33892256
Tragopogonsaponin A	CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O	4476.8	Standard non polar	33892256
Tragopogonsaponin A	CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O	5201.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tragopogonsaponin A,1TMS,isomer #1	CC1(C)CCC2(C(=O)O)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	5105.2	Semi standard non polar	33892256
Tragopogonsaponin A,1TMS,isomer #2	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C1	5113.6	Semi standard non polar	33892256
Tragopogonsaponin A,1TMS,isomer #3	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	5142.6	Semi standard non polar	33892256
Tragopogonsaponin A,1TMS,isomer #4	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	5108.5	Semi standard non polar	33892256
Tragopogonsaponin A,1TMS,isomer #5	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	5062.7	Semi standard non polar	33892256
Tragopogonsaponin A,1TMS,isomer #6	CC1(C)CCC2(C(=O)O[Si](C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	5018.2	Semi standard non polar	33892256
Tragopogonsaponin A,2TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	4907.6	Semi standard non polar	33892256
Tragopogonsaponin A,2TMS,isomer #10	CC1(C)CCC2(C(=O)O[Si](C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	4923.0	Semi standard non polar	33892256
Tragopogonsaponin A,2TMS,isomer #11	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	4974.8	Semi standard non polar	33892256
Tragopogonsaponin A,2TMS,isomer #12	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	5073.4	Semi standard non polar	33892256
Tragopogonsaponin A,2TMS,isomer #13	CC1(C)CCC2(C(=O)O[Si](C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	4913.8	Semi standard non polar	33892256
Tragopogonsaponin A,2TMS,isomer #14	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	4977.9	Semi standard non polar	33892256
Tragopogonsaponin A,2TMS,isomer #15	CC1(C)CCC2(C(=O)O[Si](C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	4850.8	Semi standard non polar	33892256
Tragopogonsaponin A,2TMS,isomer #2	CC1(C)CCC2(C(=O)O)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	4946.3	Semi standard non polar	33892256
Tragopogonsaponin A,2TMS,isomer #3	CC1(C)CCC2(C(=O)O)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C1	5002.1	Semi standard non polar	33892256
Tragopogonsaponin A,2TMS,isomer #4	CC1(C)CCC2(C(=O)O)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	5007.5	Semi standard non polar	33892256
Tragopogonsaponin A,2TMS,isomer #5	CC1(C)CCC2(C(=O)O)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	4992.4	Semi standard non polar	33892256
Tragopogonsaponin A,2TMS,isomer #6	CC1(C)CCC2(C(=O)O[Si](C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C1	4927.1	Semi standard non polar	33892256
Tragopogonsaponin A,2TMS,isomer #7	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C1	4986.7	Semi standard non polar	33892256
Tragopogonsaponin A,2TMS,isomer #8	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	5057.5	Semi standard non polar	33892256
Tragopogonsaponin A,2TMS,isomer #9	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	5050.0	Semi standard non polar	33892256
Tragopogonsaponin A,3TMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	4706.3	Semi standard non polar	33892256
Tragopogonsaponin A,3TMS,isomer #10	CC1(C)CCC2(C(=O)O)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	4910.8	Semi standard non polar	33892256
Tragopogonsaponin A,3TMS,isomer #11	CC1(C)CCC2(C(=O)O[Si](C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C1	4735.9	Semi standard non polar	33892256
Tragopogonsaponin A,3TMS,isomer #12	CC1(C)CCC2(C(=O)O[Si](C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	4810.9	Semi standard non polar	33892256
Tragopogonsaponin A,3TMS,isomer #13	CC1(C)CCC2(C(=O)O[Si](C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	4811.0	Semi standard non polar	33892256
Tragopogonsaponin A,3TMS,isomer #14	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	4881.3	Semi standard non polar	33892256
Tragopogonsaponin A,3TMS,isomer #15	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	4873.4	Semi standard non polar	33892256
Tragopogonsaponin A,3TMS,isomer #16	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	4986.6	Semi standard non polar	33892256
Tragopogonsaponin A,3TMS,isomer #17	CC1(C)CCC2(C(=O)O[Si](C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	4700.0	Semi standard non polar	33892256
Tragopogonsaponin A,3TMS,isomer #18	CC1(C)CCC2(C(=O)O[Si](C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	4812.6	Semi standard non polar	33892256
Tragopogonsaponin A,3TMS,isomer #19	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	4880.6	Semi standard non polar	33892256
Tragopogonsaponin A,3TMS,isomer #2	CC1(C)CCC2(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C1	4788.4	Semi standard non polar	33892256
Tragopogonsaponin A,3TMS,isomer #20	CC1(C)CCC2(C(=O)O[Si](C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	4722.2	Semi standard non polar	33892256
Tragopogonsaponin A,3TMS,isomer #3	CC1(C)CCC2(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	4768.8	Semi standard non polar	33892256
Tragopogonsaponin A,3TMS,isomer #4	CC1(C)CCC2(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	4772.3	Semi standard non polar	33892256
Tragopogonsaponin A,3TMS,isomer #5	CC1(C)CCC2(C(=O)O)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C1	4831.0	Semi standard non polar	33892256
Tragopogonsaponin A,3TMS,isomer #6	CC1(C)CCC2(C(=O)O)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	4793.8	Semi standard non polar	33892256
Tragopogonsaponin A,3TMS,isomer #7	CC1(C)CCC2(C(=O)O)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	4816.2	Semi standard non polar	33892256
Tragopogonsaponin A,3TMS,isomer #8	CC1(C)CCC2(C(=O)O)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	4906.6	Semi standard non polar	33892256
Tragopogonsaponin A,3TMS,isomer #9	CC1(C)CCC2(C(=O)O)C(O[Si](C)(C)C)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1	4896.3	Semi standard non polar	33892256
Tragopogonsaponin A,1TBDMS,isomer #1	CC1(C)CCC2(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	5313.9	Semi standard non polar	33892256
Tragopogonsaponin A,1TBDMS,isomer #2	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C1	5345.7	Semi standard non polar	33892256
Tragopogonsaponin A,1TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	5370.2	Semi standard non polar	33892256
Tragopogonsaponin A,1TBDMS,isomer #4	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	5341.7	Semi standard non polar	33892256
Tragopogonsaponin A,1TBDMS,isomer #5	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	5296.1	Semi standard non polar	33892256
Tragopogonsaponin A,1TBDMS,isomer #6	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	5247.5	Semi standard non polar	33892256
Tragopogonsaponin A,2TBDMS,isomer #1	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	5324.4	Semi standard non polar	33892256
Tragopogonsaponin A,2TBDMS,isomer #10	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	5365.4	Semi standard non polar	33892256
Tragopogonsaponin A,2TBDMS,isomer #11	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	5413.4	Semi standard non polar	33892256
Tragopogonsaponin A,2TBDMS,isomer #12	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	5525.1	Semi standard non polar	33892256
Tragopogonsaponin A,2TBDMS,isomer #13	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	5351.3	Semi standard non polar	33892256
Tragopogonsaponin A,2TBDMS,isomer #14	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	5418.3	Semi standard non polar	33892256
Tragopogonsaponin A,2TBDMS,isomer #15	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	5286.4	Semi standard non polar	33892256
Tragopogonsaponin A,2TBDMS,isomer #2	CC1(C)CCC2(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1	5363.9	Semi standard non polar	33892256
Tragopogonsaponin A,2TBDMS,isomer #3	CC1(C)CCC2(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C1	5431.5	Semi standard non polar	33892256
Tragopogonsaponin A,2TBDMS,isomer #4	CC1(C)CCC2(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	5436.2	Semi standard non polar	33892256
Tragopogonsaponin A,2TBDMS,isomer #5	CC1(C)CCC2(C(=O)O)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	5422.4	Semi standard non polar	33892256
Tragopogonsaponin A,2TBDMS,isomer #6	CC1(C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C1	5359.0	Semi standard non polar	33892256
Tragopogonsaponin A,2TBDMS,isomer #7	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(C)C5CCC43C)C2C1	5430.1	Semi standard non polar	33892256
Tragopogonsaponin A,2TBDMS,isomer #8	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(C)C5CCC43C)C2C1	5511.4	Semi standard non polar	33892256
Tragopogonsaponin A,2TBDMS,isomer #9	CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1	5497.9	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 - Tragopogonsaponin A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tragopogonsaponin A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tragopogonsaponin A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tragopogonsaponin A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tragopogonsaponin A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tragopogonsaponin A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tragopogonsaponin A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tragopogonsaponin A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tragopogonsaponin A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tragopogonsaponin A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tragopogonsaponin A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tragopogonsaponin A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tragopogonsaponin A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tragopogonsaponin A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tragopogonsaponin A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tragopogonsaponin A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tragopogonsaponin A GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tragopogonsaponin A GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tragopogonsaponin A GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tragopogonsaponin A GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tragopogonsaponin A GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tragopogonsaponin A GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tragopogonsaponin A GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tragopogonsaponin A GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tragopogonsaponin A GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-17	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 - Tragopogonsaponin A 10V, Positive-QTOF	splash10-0ac9-0000917000-6b27a61baf315ee679d6	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tragopogonsaponin A 20V, Positive-QTOF	splash10-0a4i-0000901000-d92ee7e1d5f28a2c3d4d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tragopogonsaponin A 40V, Positive-QTOF	splash10-0a6r-0211900000-21a0d71d8cca38968895	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tragopogonsaponin A 10V, Negative-QTOF	splash10-0udj-1100729000-3b56c45778f92ac8edf1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tragopogonsaponin A 20V, Negative-QTOF	splash10-0zp0-1100932000-f12a1e437aff26945d2a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tragopogonsaponin A 40V, Negative-QTOF	splash10-00b9-3100900000-9a1f5ddfb3471b6c0ede	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tragopogonsaponin A 10V, Negative-QTOF	splash10-0002-0000009000-7a404df9d1345343c405	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tragopogonsaponin A 20V, Negative-QTOF	splash10-0k9b-2300089000-18384b3bfadcc6488e7c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tragopogonsaponin A 40V, Negative-QTOF	splash10-000i-3000292000-35c69c90c966e8c81293	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tragopogonsaponin A 10V, Positive-QTOF	splash10-0a4j-0000907000-e285094a672fc35d229f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tragopogonsaponin A 20V, Positive-QTOF	splash10-06ei-0409302000-f9fe46642c1ad6eb652b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tragopogonsaponin A 40V, Positive-QTOF	splash10-0pi1-2904430000-349e86bc10701c403ab3	2021-09-24	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

FDB017066

KNApSAcK ID

C00057855

Chemspider ID

3071510

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3846150

PDB ID

Not Available

ChEBI ID

176273

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 Tragopogonsaponin A (HMDB0037910)

MOL for HMDB0037910 (Tragopogonsaponin A)

3D MOL for HMDB0037910 (Tragopogonsaponin A)

3D SDF for HMDB0037910 (Tragopogonsaponin A)

3D-SDF for HMDB0037910 (Tragopogonsaponin A)

PDB for HMDB0037910 (Tragopogonsaponin A)

3D PDB for HMDB0037910 (Tragopogonsaponin A)

SMILES for HMDB0037910 (Tragopogonsaponin A)

INCHI for HMDB0037910 (Tragopogonsaponin A)

Structure for HMDB0037910 (Tragopogonsaponin A)

3D Structure for HMDB0037910 (Tragopogonsaponin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra