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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:18:59 UTC

Update Date

2022-03-07 02:54:50 UTC

HMDB ID

HMDB0036256

Secondary Accession Numbers

HMDB36256

Metabolite Identification

Common Name

Gladiatoside B3

Description

Gladiatoside B3 belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Gladiatoside B3 has been detected, but not quantified in, pulses. This could make gladiatoside B3 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Gladiatoside B3.

Structure

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


  Mrv0541 02241212062D          

 72 79  0  0  0  0            999 V2000
    2.1435   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4286   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0019   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2870   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7155   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155   -4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155   -5.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005   -5.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2870   -4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005   -3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155   -2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -3.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583   -4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    3.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    4.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    5.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583    4.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155    2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856    3.0935    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 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 38  1  0  0  0  0
 32 33  2  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 48  1  0  0  0  0
 45 46  1  0  0  0  0
 45 49  1  0  0  0  0
 46 47  1  0  0  0  0
 46 50  1  0  0  0  0
 47 51  1  0  0  0  0
 48 52  1  0  0  0  0
 51 63  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 58  1  0  0  0  0
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 55 56  1  0  0  0  0
 55 62  1  0  0  0  0
 56 57  1  0  0  0  0
 56 61  1  0  0  0  0
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 58 59  1  0  0  0  0
 63 64  1  0  0  0  0
 63 68  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 72  1  0  0  0  0
 66 67  1  0  0  0  0
 66 71  1  0  0  0  0
 67 68  1  0  0  0  0
 67 70  1  0  0  0  0
 68 69  1  0  0  0  0
M  END

HMDB0036256
     RDKit          3D
Gladiatoside B3
128135  0  0  0  0  0  0  0  0999 V2000
   10.4910   -1.7295    5.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1415   -1.2976    3.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8886   -0.3144    3.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9732    0.3028    3.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6886    1.2839    3.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3063    1.6478    1.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2200    1.0542    1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5280    0.0731    1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3764   -0.5350    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7280   -1.3956    1.8088 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9593   -0.2159   -0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8801   -0.7461   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8326    0.2240   -1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8464   -0.5240   -1.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4975   -0.4738   -1.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -1.3779   -2.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484   -1.3897   -2.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562   -2.2800   -3.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840   -0.4915   -1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -0.5027   -1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -1.3090   -2.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498    0.4130   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    0.3268   -0.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349    0.3443   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758   -0.8247   -1.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3370   -1.9504   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4130   -2.9386   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7056   -2.4117   -0.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6651   -3.3297   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3448   -2.8679   -2.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3686   -4.6679   -3.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6369   -4.8423   -1.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8120   -5.4966   -2.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9299   -4.1406   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9105   -3.1853   -0.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6378   -3.5084    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1167   -4.3064    1.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0749   -1.5279    1.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688   -0.6094    1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412   -0.4213    2.6670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860    0.6403    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9778    1.2962    0.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1846    2.4754    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1337    3.5364   -0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0036    4.5580    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4102    5.8175   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1549    4.8633    1.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949    5.4116    2.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6236    3.6568    2.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9705    3.8104    2.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4675    2.4317    1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5221    2.2814    0.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4607    1.2734    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155    2.2978    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855    2.8970    0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869    3.8375    1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    4.1740    2.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366    5.0999    3.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603    3.5829    3.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393    2.6509    2.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982    1.2273   -0.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.4032   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237    0.4024   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3757    1.1182   -2.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9282    0.5816   -3.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992    1.0451   -4.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0908   -0.9052   -3.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0461   -1.5546   -3.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3758   -1.5382   -1.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8270   -2.8295   -1.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7232   -2.3762    5.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5041   -2.1661    5.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5777   -0.8224    5.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2936    0.0395    4.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5475    1.7788    3.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8295    2.4150    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8983    1.3243    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -1.4845   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3386    0.7767   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384   -2.0711   -3.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -2.9369   -3.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241212062D          

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M  END
> <DATABASE_ID>
HMDB0036256

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C=CC=C1)C(=O)OC1C(O)C(O)C(C)OC1OC1=CC(O)=C2C(OC(C3=CC=C(O)C=C3)=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C2=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C47H56O25/c1-16-28(50)33(55)37(59)44(64-16)63-15-26-31(53)36(58)42(72-45-38(60)34(56)29(51)17(2)65-45)47(69-26)71-40-32(54)27-23(49)13-21(14-25(27)68-39(40)19-9-11-20(48)12-10-19)67-46-41(35(57)30(52)18(3)66-46)70-43(61)22-7-5-6-8-24(22)62-4/h5-14,16-18,26,28-31,33-38,41-42,44-53,55-60H,15H2,1-4H3

> <INCHI_KEY>
CJBYOKRHBBYDIV-UHFFFAOYSA-N

> <FORMULA>
C47H56O25

> <MOLECULAR_WEIGHT>
1020.9325

> <EXACT_MASS>
1020.311067342

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
98.70994873241943

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl 2-methoxybenzoate

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
-0.17265087600000037

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.737990900341192

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.101983567126952

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

> <JCHEM_POLAR_SURFACE_AREA>
378.43000000000006

> <JCHEM_REFRACTIVITY>
235.91970000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl 2-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036256
     RDKit          3D
Gladiatoside B3
128135  0  0  0  0  0  0  0  0999 V2000
   10.4910   -1.7295    5.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1415   -1.2976    3.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8886   -0.3144    3.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9732    0.3028    3.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6886    1.2839    3.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3063    1.6478    1.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2200    1.0542    1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5280    0.0731    1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3764   -0.5350    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7280   -1.3956    1.8088 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9593   -0.2159   -0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8801   -0.7461   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8326    0.2240   -1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8464   -0.5240   -1.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4975   -0.4738   -1.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -1.3779   -2.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484   -1.3897   -2.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562   -2.2800   -3.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840   -0.4915   -1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -0.5027   -1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -1.3090   -2.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498    0.4130   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    0.3268   -0.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349    0.3443   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758   -0.8247   -1.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3370   -1.9504   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4130   -2.9386   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7056   -2.4117   -0.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6651   -3.3297   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3448   -2.8679   -2.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1287   -3.8907   -2.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686   -4.6679   -3.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6369   -4.8423   -1.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9105   -3.1853   -0.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6378   -3.5084    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1167   -4.3064    1.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4607    1.2734    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155    2.2978    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855    2.8970    0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869    3.8375    1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    4.1740    2.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366    5.0999    3.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603    3.5829    3.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393    2.6509    2.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982    1.2273   -0.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.4032   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237    0.4024   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3757    1.1182   -2.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9282    0.5816   -3.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992    1.0451   -4.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0908   -0.9052   -3.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0461   -1.5546   -3.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3758   -1.5382   -1.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8270   -2.8295   -1.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5041   -2.1661    5.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3394   -3.8849   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -3.2605   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2467   -4.3321   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9920   -3.4136   -3.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0687   -5.3128   -4.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8287   -4.0208   -4.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6497   -5.3703   -3.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8860   -5.6571   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8724   -6.3952   -1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3189   -4.8335    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.001  -5.775   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -5.005   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.465   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -2.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.333  -3.465   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.333  -5.005   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.668  -5.775   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -5.335  -3.465   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   1.155   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.695   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -3.465   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -2.695   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -0.385   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667   1.155   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000  -3.465   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.332  -2.695   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.332  -1.155   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667  -0.385   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.668  -2.695   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.668  -1.155   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -8.002  -0.385   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.337  -1.155   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.337  -2.695   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.002  -3.465   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.002  -5.005   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -10.669  -3.465   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -10.669  -0.385   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.002   1.155   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.669  -8.084   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.669  -9.624   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.334 -10.394   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.002  -9.624   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.002  -8.084   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.334  -7.315   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.334  -5.775   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -10.669  -5.005   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -6.668  -7.315   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.335  -8.084   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667   1.155   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.332   1.925   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.332   3.465   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.667   4.235   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.001   3.465   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.001   1.925   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.000   4.235   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.667   5.775   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.333   4.235   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.333   1.155   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.000   5.775   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.334   6.544   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -2.667   5.775   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -4.001   6.544   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.001   8.084   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.667   8.854   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.334   8.084   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       0.000   8.854   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -2.667  10.394   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -5.335   8.854   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -5.335   5.775   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       6.668   1.925   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       6.668   3.465   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       8.000   4.235   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       9.334   3.465   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       9.334   1.925   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       8.000   1.155   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       8.000  -0.385   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      10.669   1.155   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      10.669   4.235   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       8.000   5.775   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8   14   22                                                       
CONECT    9   10                                                            
CONECT   10    9   11   20                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14    8   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   11   15   17                                                  
CONECT   17   16                                                            
CONECT   18   12   19                                                       
CONECT   19    3   18   20                                                  
CONECT   20   10   19   21                                                  
CONECT   21   20   42                                                       
CONECT   22    8   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   29                                                  
CONECT   27   22   26   28                                                  
CONECT   28   27   38                                                       
CONECT   29   26                                                            
CONECT   30   25                                                            
CONECT   31   24                                                            
CONECT   32   33   37                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   40                                                  
CONECT   37   32   36   38                                                  
CONECT   38   28   37   39                                                  
CONECT   39   38                                                            
CONECT   40   36   41                                                       
CONECT   41   40                                                            
CONECT   42   21   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   48                                                  
CONECT   45   44   46   49                                                  
CONECT   46   45   47   50                                                  
CONECT   47   42   46   51                                                  
CONECT   48   44   52                                                       
CONECT   49   45                                                            
CONECT   50   46                                                            
CONECT   51   47   63                                                       
CONECT   52   48   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   62                                                  
CONECT   56   55   57   61                                                  
CONECT   57   56   58   60                                                  
CONECT   58   53   57   59                                                  
CONECT   59   58                                                            
CONECT   60   57                                                            
CONECT   61   56                                                            
CONECT   62   55                                                            
CONECT   63   51   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   72                                                  
CONECT   66   65   67   71                                                  
CONECT   67   66   68   70                                                  
CONECT   68   63   67   69                                                  
CONECT   69   68                                                            
CONECT   70   67                                                            
CONECT   71   66                                                            
CONECT   72   65                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  158    0
END

COMPND    HMDB0036256
HETATM    1  C1  UNL     1      10.491  -1.730   5.062  1.00  0.00           C  
HETATM    2  O1  UNL     1      10.141  -1.298   3.737  1.00  0.00           O  
HETATM    3  C2  UNL     1      10.889  -0.314   3.116  1.00  0.00           C  
HETATM    4  C3  UNL     1      11.973   0.303   3.685  1.00  0.00           C  
HETATM    5  C4  UNL     1      12.689   1.284   3.017  1.00  0.00           C  
HETATM    6  C5  UNL     1      12.306   1.648   1.760  1.00  0.00           C  
HETATM    7  C6  UNL     1      11.220   1.054   1.146  1.00  0.00           C  
HETATM    8  C7  UNL     1      10.528   0.073   1.851  1.00  0.00           C  
HETATM    9  C8  UNL     1       9.376  -0.535   1.193  1.00  0.00           C  
HETATM   10  O2  UNL     1       8.728  -1.396   1.809  1.00  0.00           O  
HETATM   11  O3  UNL     1       8.959  -0.216  -0.071  1.00  0.00           O  
HETATM   12  C9  UNL     1       7.880  -0.746  -0.751  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.833   0.224  -1.209  1.00  0.00           C  
HETATM   14  O4  UNL     1       5.846  -0.524  -1.868  1.00  0.00           O  
HETATM   15  C11 UNL     1       4.498  -0.474  -1.724  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.713  -1.378  -2.455  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.348  -1.390  -2.366  1.00  0.00           C  
HETATM   18  O5  UNL     1       1.556  -2.280  -3.083  1.00  0.00           O  
HETATM   19  C14 UNL     1       1.684  -0.491  -1.534  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.338  -0.503  -1.446  1.00  0.00           C  
HETATM   21  O6  UNL     1      -0.366  -1.309  -2.097  1.00  0.00           O  
HETATM   22  C16 UNL     1      -0.350   0.413  -0.599  1.00  0.00           C  
HETATM   23  O7  UNL     1      -1.649   0.327  -0.559  1.00  0.00           O  
HETATM   24  C17 UNL     1      -2.935   0.344  -0.645  1.00  0.00           C  
HETATM   25  O8  UNL     1      -3.476  -0.825  -1.312  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.337  -1.950  -0.522  1.00  0.00           C  
HETATM   27  C19 UNL     1      -4.413  -2.939  -0.900  1.00  0.00           C  
HETATM   28  O9  UNL     1      -5.706  -2.412  -0.765  1.00  0.00           O  
HETATM   29  C20 UNL     1      -6.665  -3.330  -1.096  1.00  0.00           C  
HETATM   30  O10 UNL     1      -7.345  -2.868  -2.237  1.00  0.00           O  
HETATM   31  C21 UNL     1      -8.129  -3.891  -2.777  1.00  0.00           C  
HETATM   32  C22 UNL     1      -7.369  -4.668  -3.832  1.00  0.00           C  
HETATM   33  C23 UNL     1      -8.637  -4.842  -1.745  1.00  0.00           C  
HETATM   34  O11 UNL     1      -9.812  -5.497  -2.174  1.00  0.00           O  
HETATM   35  C24 UNL     1      -8.930  -4.141  -0.459  1.00  0.00           C  
HETATM   36  O12 UNL     1      -9.910  -3.185  -0.707  1.00  0.00           O  
HETATM   37  C25 UNL     1      -7.638  -3.508   0.043  1.00  0.00           C  
HETATM   38  O13 UNL     1      -7.117  -4.306   1.054  1.00  0.00           O  
HETATM   39  C26 UNL     1      -3.346  -1.728   0.944  1.00  0.00           C  
HETATM   40  O14 UNL     1      -2.075  -1.528   1.479  1.00  0.00           O  
HETATM   41  C27 UNL     1      -4.269  -0.609   1.277  1.00  0.00           C  
HETATM   42  O15 UNL     1      -4.241  -0.421   2.667  1.00  0.00           O  
HETATM   43  C28 UNL     1      -3.786   0.640   0.542  1.00  0.00           C  
HETATM   44  O16 UNL     1      -4.978   1.296   0.158  1.00  0.00           O  
HETATM   45  C29 UNL     1      -5.185   2.475   0.872  1.00  0.00           C  
HETATM   46  O17 UNL     1      -5.134   3.536  -0.012  1.00  0.00           O  
HETATM   47  C30 UNL     1      -6.004   4.558   0.236  1.00  0.00           C  
HETATM   48  C31 UNL     1      -5.410   5.818  -0.413  1.00  0.00           C  
HETATM   49  C32 UNL     1      -6.155   4.863   1.708  1.00  0.00           C  
HETATM   50  O18 UNL     1      -4.995   5.412   2.195  1.00  0.00           O  
HETATM   51  C33 UNL     1      -6.624   3.657   2.481  1.00  0.00           C  
HETATM   52  O19 UNL     1      -7.970   3.810   2.837  1.00  0.00           O  
HETATM   53  C34 UNL     1      -6.467   2.432   1.655  1.00  0.00           C  
HETATM   54  O20 UNL     1      -7.522   2.281   0.763  1.00  0.00           O  
HETATM   55  C35 UNL     1       0.461   1.273   0.083  1.00  0.00           C  
HETATM   56  C36 UNL     1       0.016   2.298   0.994  1.00  0.00           C  
HETATM   57  C37 UNL     1      -1.185   2.897   0.930  1.00  0.00           C  
HETATM   58  C38 UNL     1      -1.587   3.837   1.897  1.00  0.00           C  
HETATM   59  C39 UNL     1      -0.761   4.174   2.936  1.00  0.00           C  
HETATM   60  O21 UNL     1      -1.137   5.100   3.901  1.00  0.00           O  
HETATM   61  C40 UNL     1       0.460   3.583   3.020  1.00  0.00           C  
HETATM   62  C41 UNL     1       0.839   2.651   2.051  1.00  0.00           C  
HETATM   63  O22 UNL     1       1.798   1.227  -0.050  1.00  0.00           O  
HETATM   64  C42 UNL     1       2.426   0.403  -0.809  1.00  0.00           C  
HETATM   65  C43 UNL     1       3.824   0.402  -0.911  1.00  0.00           C  
HETATM   66  O23 UNL     1       7.376   1.118  -2.118  1.00  0.00           O  
HETATM   67  C44 UNL     1       7.928   0.582  -3.237  1.00  0.00           C  
HETATM   68  C45 UNL     1       7.099   1.045  -4.443  1.00  0.00           C  
HETATM   69  C46 UNL     1       8.091  -0.905  -3.259  1.00  0.00           C  
HETATM   70  O24 UNL     1       7.046  -1.555  -3.961  1.00  0.00           O  
HETATM   71  C47 UNL     1       8.376  -1.538  -1.938  1.00  0.00           C  
HETATM   72  O25 UNL     1       7.827  -2.830  -1.959  1.00  0.00           O  
HETATM   73  H1  UNL     1       9.723  -2.376   5.491  1.00  0.00           H  
HETATM   74  H2  UNL     1      11.504  -2.166   5.056  1.00  0.00           H  
HETATM   75  H3  UNL     1      10.578  -0.822   5.729  1.00  0.00           H  
HETATM   76  H4  UNL     1      12.294   0.040   4.663  1.00  0.00           H  
HETATM   77  H5  UNL     1      13.547   1.779   3.455  1.00  0.00           H  
HETATM   78  H6  UNL     1      12.830   2.415   1.181  1.00  0.00           H  
HETATM   79  H7  UNL     1      10.898   1.324   0.152  1.00  0.00           H  
HETATM   80  H8  UNL     1       7.379  -1.484  -0.083  1.00  0.00           H  
HETATM   81  H9  UNL     1       6.339   0.777  -0.394  1.00  0.00           H  
HETATM   82  H10 UNL     1       4.238  -2.071  -3.093  1.00  0.00           H  
HETATM   83  H11 UNL     1       2.046  -2.937  -3.687  1.00  0.00           H  
HETATM   84  H12 UNL     1      -3.258   1.140  -1.421  1.00  0.00           H  
HETATM   85  H13 UNL     1      -2.367  -2.462  -0.810  1.00  0.00           H  
HETATM   86  H14 UNL     1      -4.339  -3.885  -0.320  1.00  0.00           H  
HETATM   87  H15 UNL     1      -4.330  -3.260  -1.979  1.00  0.00           H  
HETATM   88  H16 UNL     1      -6.247  -4.332  -1.371  1.00  0.00           H  
HETATM   89  H17 UNL     1      -8.992  -3.414  -3.278  1.00  0.00           H  
HETATM   90  H18 UNL     1      -8.069  -5.313  -4.397  1.00  0.00           H  
HETATM   91  H19 UNL     1      -6.829  -4.021  -4.537  1.00  0.00           H  
HETATM   92  H20 UNL     1      -6.650  -5.370  -3.321  1.00  0.00           H  
HETATM   93  H21 UNL     1      -7.886  -5.657  -1.588  1.00  0.00           H  
HETATM   94  H22 UNL     1      -9.872  -6.395  -1.746  1.00  0.00           H  
HETATM   95  H23 UNL     1      -9.319  -4.834   0.293  1.00  0.00           H  
HETATM   96  H24 UNL     1     -10.582  -3.152   0.038  1.00  0.00           H  
HETATM   97  H25 UNL     1      -7.907  -2.536   0.511  1.00  0.00           H  
HETATM   98  H26 UNL     1      -6.742  -3.746   1.788  1.00  0.00           H  
HETATM   99  H27 UNL     1      -3.730  -2.655   1.447  1.00  0.00           H  
HETATM  100  H28 UNL     1      -2.180  -1.242   2.433  1.00  0.00           H  
HETATM  101  H29 UNL     1      -5.291  -0.862   0.926  1.00  0.00           H  
HETATM  102  H30 UNL     1      -4.270   0.555   2.811  1.00  0.00           H  
HETATM  103  H31 UNL     1      -3.338   1.265   1.318  1.00  0.00           H  
HETATM  104  H32 UNL     1      -4.343   2.594   1.574  1.00  0.00           H  
HETATM  105  H33 UNL     1      -6.989   4.327  -0.190  1.00  0.00           H  
HETATM  106  H34 UNL     1      -4.318   5.724  -0.523  1.00  0.00           H  
HETATM  107  H35 UNL     1      -5.892   5.889  -1.407  1.00  0.00           H  
HETATM  108  H36 UNL     1      -5.630   6.727   0.176  1.00  0.00           H  
HETATM  109  H37 UNL     1      -6.941   5.650   1.802  1.00  0.00           H  
HETATM  110  H38 UNL     1      -5.027   6.389   2.255  1.00  0.00           H  
HETATM  111  H39 UNL     1      -6.001   3.579   3.414  1.00  0.00           H  
HETATM  112  H40 UNL     1      -8.529   3.612   2.039  1.00  0.00           H  
HETATM  113  H41 UNL     1      -6.430   1.565   2.356  1.00  0.00           H  
HETATM  114  H42 UNL     1      -7.208   1.884  -0.089  1.00  0.00           H  
HETATM  115  H43 UNL     1      -1.908   2.749   0.153  1.00  0.00           H  
HETATM  116  H44 UNL     1      -2.550   4.308   1.832  1.00  0.00           H  
HETATM  117  H45 UNL     1      -1.620   4.737   4.717  1.00  0.00           H  
HETATM  118  H46 UNL     1       1.132   3.840   3.838  1.00  0.00           H  
HETATM  119  H47 UNL     1       1.834   2.213   2.177  1.00  0.00           H  
HETATM  120  H48 UNL     1       4.352   1.119  -0.325  1.00  0.00           H  
HETATM  121  H49 UNL     1       8.933   1.087  -3.398  1.00  0.00           H  
HETATM  122  H50 UNL     1       7.311   0.360  -5.302  1.00  0.00           H  
HETATM  123  H51 UNL     1       6.017   1.054  -4.205  1.00  0.00           H  
HETATM  124  H52 UNL     1       7.378   2.050  -4.760  1.00  0.00           H  
HETATM  125  H53 UNL     1       8.986  -1.108  -3.924  1.00  0.00           H  
HETATM  126  H54 UNL     1       7.370  -2.431  -4.311  1.00  0.00           H  
HETATM  127  H55 UNL     1       9.486  -1.717  -1.846  1.00  0.00           H  
HETATM  128  H56 UNL     1       8.458  -3.485  -2.372  1.00  0.00           H  
CONECT    1    2   73   74   75
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   76
CONECT    5    6    6   77
CONECT    6    7   78
CONECT    7    8    8   79
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   71   80
CONECT   13   14   66   81
CONECT   14   15
CONECT   15   16   16   65
CONECT   16   17   82
CONECT   17   18   19   19
CONECT   18   83
CONECT   19   20   64
CONECT   20   21   21   22
CONECT   22   23   55   55
CONECT   23   24
CONECT   24   25   43   84
CONECT   25   26
CONECT   26   27   39   85
CONECT   27   28   86   87
CONECT   28   29
CONECT   29   30   37   88
CONECT   30   31
CONECT   31   32   33   89
CONECT   32   90   91   92
CONECT   33   34   35   93
CONECT   34   94
CONECT   35   36   37   95
CONECT   36   96
CONECT   37   38   97
CONECT   38   98
CONECT   39   40   41   99
CONECT   40  100
CONECT   41   42   43  101
CONECT   42  102
CONECT   43   44  103
CONECT   44   45
CONECT   45   46   53  104
CONECT   46   47
CONECT   47   48   49  105
CONECT   48  106  107  108
CONECT   49   50   51  109
CONECT   50  110
CONECT   51   52   53  111
CONECT   52  112
CONECT   53   54  113
CONECT   54  114
CONECT   55   56   63
CONECT   56   57   57   62
CONECT   57   58  115
CONECT   58   59   59  116
CONECT   59   60   61
CONECT   60  117
CONECT   61   62   62  118
CONECT   62  119
CONECT   63   64
CONECT   64   65   65
CONECT   65  120
CONECT   66   67
CONECT   67   68   69  121
CONECT   68  122  123  124
CONECT   69   70   71  125
CONECT   70  126
CONECT   71   72  127
CONECT   72  128
END

HMDB0036256
     RDKit          3D
Gladiatoside B3
128135  0  0  0  0  0  0  0  0999 V2000
   10.4910   -1.7295    5.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1415   -1.2976    3.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8886   -0.3144    3.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9732    0.3028    3.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6886    1.2839    3.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3063    1.6478    1.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2200    1.0542    1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5280    0.0731    1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3764   -0.5350    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7280   -1.3956    1.8088 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9593   -0.2159   -0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8801   -0.7461   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8326    0.2240   -1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8464   -0.5240   -1.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4975   -0.4738   -1.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132   -1.3779   -2.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484   -1.3897   -2.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562   -2.2800   -3.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840   -0.4915   -1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -0.5027   -1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -1.3090   -2.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498    0.4130   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491    0.3268   -0.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349    0.3443   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758   -0.8247   -1.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3370   -1.9504   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4130   -2.9386   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7056   -2.4117   -0.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6651   -3.3297   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3448   -2.8679   -2.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1287   -3.8907   -2.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686   -4.6679   -3.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6369   -4.8423   -1.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8120   -5.4966   -2.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9299   -4.1406   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9105   -3.1853   -0.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6378   -3.5084    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1167   -4.3064    1.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3463   -1.7275    0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -1.5279    1.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688   -0.6094    1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412   -0.4213    2.6670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860    0.6403    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9778    1.2962    0.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1846    2.4754    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1337    3.5364   -0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0036    4.5580    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4102    5.8175   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1549    4.8633    1.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949    5.4116    2.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6236    3.6568    2.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9705    3.8104    2.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4675    2.4317    1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5221    2.2814    0.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4607    1.2734    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155    2.2978    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855    2.8970    0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5869    3.8375    1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    4.1740    2.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366    5.0999    3.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603    3.5829    3.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393    2.6509    2.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982    1.2273   -0.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.4032   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237    0.4024   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3757    1.1182   -2.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9282    0.5816   -3.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992    1.0451   -4.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0908   -0.9052   -3.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0461   -1.5546   -3.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3758   -1.5382   -1.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8270   -2.8295   -1.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7232   -2.3762    5.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5041   -2.1661    5.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5777   -0.8224    5.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2936    0.0395    4.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5475    1.7788    3.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8295    2.4150    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8983    1.3243    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -1.4845   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3386    0.7767   -0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384   -2.0711   -3.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -2.9369   -3.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585    1.1403   -1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672   -2.4619   -0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3394   -3.8849   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303   -3.2605   -1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2467   -4.3321   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9920   -3.4136   -3.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0687   -5.3128   -4.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8287   -4.0208   -4.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6497   -5.3703   -3.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8860   -5.6571   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8724   -6.3952   -1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3189   -4.8335    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5817   -3.1521    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9072   -2.5362    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7423   -3.7463    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304   -2.6551    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795   -1.2418    2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2914   -0.8625    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700    0.5553    2.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376    1.2647    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425    2.5940    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9886    4.3273   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3178    5.7236   -0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8916    5.8891   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6299    6.7269    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9408    5.6499    1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0270    6.3890    2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0008    3.5791    3.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5291    3.6125    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4304    1.5649    2.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2076    1.8840   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076    2.7494    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503    4.3079    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6200    4.7366    4.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    3.8403    3.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339    2.2127    2.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519    1.1190   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9333    1.0868   -3.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3110    0.3603   -5.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0165    1.0539   -4.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3781    2.0501   -4.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9858   -1.1077   -3.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3695   -2.4313   -4.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4856   -1.7167   -1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4583   -3.4846   -2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  6  7  1  0
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  8  9  1  0
  9 10  2  0
  9 11  1  0
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 12 13  1  0
 13 14  1  0
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 15 16  2  0
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 20 21  2  0
 20 22  1  0
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 24 25  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(-)-Gladiatoside b3	HMDB
2-{[3-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl 2-methoxybenzoic acid	Generator

Chemical Formula

C₄₇H₅₆O₂₅

Average Molecular Weight

1020.9325

Monoisotopic Molecular Weight

1020.311067342

IUPAC Name

2-{[3-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl 2-methoxybenzoate

Traditional Name

2-{[3-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl 2-methoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=C(C=CC=C1)C(=O)OC1C(O)C(O)C(C)OC1OC1=CC(O)=C2C(OC(C3=CC=C(O)C=C3)=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C2=O)=C1

InChI Identifier

InChI=1S/C47H56O25/c1-16-28(50)33(55)37(59)44(64-16)63-15-26-31(53)36(58)42(72-45-38(60)34(56)29(51)17(2)65-45)47(69-26)71-40-32(54)27-23(49)13-21(14-25(27)68-39(40)19-9-11-20(48)12-10-19)67-46-41(35(57)30(52)18(3)66-46)70-43(61)22-7-5-6-8-24(22)62-4/h5-14,16-18,26,28-31,33-38,41-42,44-53,55-60H,15H2,1-4H3

InChI Key

CJBYOKRHBBYDIV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Flavonoid-7-o-glycoside
Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
O-methoxybenzoic acid or derivatives
O-glycosyl compound
Glycosyl compound
Chromone
Benzoate ester
Benzopyran
1-benzopyran
Benzoic acid or derivatives
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
Benzoyl
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036256)
Cytoplasm (HMDB: HMDB0036256)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036256)

Source

Exogenous

Food

Food (HMDB: HMDB0036256)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0036256)
Fabaceae (HMDB: HMDB0036256)

Not Available

Nutrient (HMDB: HMDB0036256)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.72 g/L	ALOGPS
logP	1.27	ALOGPS
logP	-0.17	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	378.43 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	235.92 m³·mol⁻¹	ChemAxon
Polarizability	98.71 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	302.993	30932474
DeepCCS	[M-H]-	301.098	30932474
DeepCCS	[M-2H]-	334.962	30932474
DeepCCS	[M+Na]+	308.982	30932474
AllCCS	[M+H]+	289.2	32859911
AllCCS	[M+H-H2O]+	289.9	32859911
AllCCS	[M+NH4]+	288.6	32859911
AllCCS	[M+Na]+	288.4	32859911
AllCCS	[M-H]-	268.4	32859911
AllCCS	[M+Na-2H]-	274.0	32859911
AllCCS	[M+HCOO]-	280.1	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside B3 10V, Positive-QTOF	splash10-0l93-6130190660-3009b4123afea87cfcca	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside B3 20V, Positive-QTOF	splash10-000l-0160090310-ee7de811040132dcd402	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside B3 40V, Positive-QTOF	splash10-000l-1391080201-3c00b735c44e24153796	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside B3 10V, Negative-QTOF	splash10-106r-7900120853-ef0ead13b696888280d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside B3 20V, Negative-QTOF	splash10-0udi-3900120220-491ec9243a399a55acaf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside B3 40V, Negative-QTOF	splash10-0udr-0910020001-b2970a9d7efbcc4d7e1e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside B3 10V, Positive-QTOF	splash10-014i-2000090000-d0ecda1dad773dade9a6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside B3 20V, Positive-QTOF	splash10-01i0-9000090000-5c1475466c5218021195	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside B3 40V, Positive-QTOF	splash10-014i-0000090000-20a0ae819efb671c9968	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside B3 10V, Negative-QTOF	splash10-014i-9000000000-40268724c3b65a026c29	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside B3 20V, Negative-QTOF	splash10-014i-9000050000-db951b418d758f24f2ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gladiatoside B3 40V, Negative-QTOF	splash10-03xr-0000090000-7f7f0a66e321c827ae51	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB015120

KNApSAcK ID

C00032998

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85221256

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Gladiatoside B3 (HMDB0036256)

MOL for HMDB0036256 (Gladiatoside B3)

3D MOL for HMDB0036256 (Gladiatoside B3)

3D SDF for HMDB0036256 (Gladiatoside B3)

3D-SDF for HMDB0036256 (Gladiatoside B3)

PDB for HMDB0036256 (Gladiatoside B3)

3D PDB for HMDB0036256 (Gladiatoside B3)

SMILES for HMDB0036256 (Gladiatoside B3)

INCHI for HMDB0036256 (Gladiatoside B3)

Structure for HMDB0036256 (Gladiatoside B3)

3D Structure for HMDB0036256 (Gladiatoside B3)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra