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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:50:35 UTC

Update Date

2022-03-07 02:55:24 UTC

HMDB ID

HMDB0037590

Secondary Accession Numbers

HMDB37590

Metabolite Identification

Common Name

Ichangic acid 17-beta-D-glucopyranoside

Description

Ichangic acid 17-beta-D-glucopyranoside belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review a small amount of articles have been published on Ichangic acid 17-beta-D-glucopyranoside.

Structure

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


  Mrv0541 05061309532D          

 47 52  0  0  0  0            999 V2000
    2.9979   -0.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    3.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    1.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    3.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8679    3.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663    4.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    0.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    3.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    6.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    5.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    1.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    4.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    6.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558    2.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786    1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    1.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3236    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    7.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    6.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900    6.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655    4.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    1.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075    1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9152    5.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906    3.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133    2.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    1.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    2.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    7.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108    0.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185    3.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    3.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398    7.8913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397    7.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    5.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351    0.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    0.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9245    1.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636    1.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153    5.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    4.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921    2.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 14  6  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
 16  5  1  0  0  0  0
 17  9  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 10  1  0  0  0  0
 21 15  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 14  1  0  0  0  0
 26 25  1  0  0  0  0
 27 23  1  0  0  0  0
 28  1  1  0  0  0  0
 28  2  1  0  0  0  0
 28 17  1  0  0  0  0
 29  3  1  0  0  0  0
 29  7  1  0  0  0  0
 29 24  1  0  0  0  0
 30  4  1  0  0  0  0
 30 16  1  0  0  0  0
 30 18  1  0  0  0  0
 31 13  1  0  0  0  0
 31 16  1  0  0  0  0
 31 17  1  0  0  0  0
 31 19  1  0  0  0  0
 32 25  1  0  0  0  0
 32 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 11  1  0  0  0  0
 34 18  2  0  0  0  0
 35 19  1  0  0  0  0
 36 20  2  0  0  0  0
 37 21  1  0  0  0  0
 38 22  1  0  0  0  0
 39 23  1  0  0  0  0
 40 26  2  0  0  0  0
 41 26  1  0  0  0  0
 42 28  1  0  0  0  0
 43  8  1  0  0  0  0
 43 12  1  0  0  0  0
 44 13  1  0  0  0  0
 44 20  1  0  0  0  0
 45 15  1  0  0  0  0
 45 27  1  0  0  0  0
 46 24  1  0  0  0  0
 46 27  1  0  0  0  0
 47 25  1  0  0  0  0
 47 32  1  0  0  0  0
M  END

HMDB0037590
     RDKit          3D
Ichangic acid 17-beta-D-glucopyranoside
 91 96  0  0  0  0  0  0  0  0999 V2000
   -5.7171   -1.9099   -1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1152   -0.4821   -1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2940    0.4302   -1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5266   -0.4264   -2.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371   -0.4592   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230   -1.5669   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725   -1.7650    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -2.7620    1.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181   -0.6915    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1837   -0.8655    2.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    0.6285    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006    1.6673    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    1.6093    1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165    0.5372    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0354    1.1547   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    0.1890    1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -0.8149    0.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -0.4459   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418   -0.5858   -1.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0487    0.2840   -1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1226    0.3617   -3.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3892   -0.8896   -3.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -0.0928   -1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8362   -1.2264   -1.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3707   -0.4112    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    0.7745    0.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257   -1.1840    0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261   -1.3005    1.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677   -0.0617    2.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583   -1.2612    3.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454   -1.0467    4.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646    0.2434    4.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    0.8693    3.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883   -0.7417    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -0.8165   -1.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668   -1.7047   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149   -3.1318   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -3.8090   -0.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906   -3.8915   -1.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758    0.7687    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0986    1.0841    1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688    2.4217    2.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5164    3.4180    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0244    4.4923    1.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3560    3.1353   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156    1.9495   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495    2.3921   -1.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8173   -1.8786   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6503   -2.3807   -0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959   -2.5637   -2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3750    1.0611   -0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3322    1.0552   -2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2912   -0.1122   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0690   -0.8996   -3.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539   -0.9889    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -1.1815   -1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072   -2.4875   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811   -0.1222    3.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947   -1.8330    2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469   -1.1858    2.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    0.8179   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    2.6964    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    1.5191    2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961    1.7362    2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    2.6048    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    1.4719   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227    2.0690   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381    0.4305   -1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607    1.1078    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154    0.6304    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936    1.2836   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9044    1.0935   -3.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    0.7679   -3.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9359   -0.7162   -4.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0773    0.7763   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334   -1.9002   -1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851   -1.0021    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9915    0.6247    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2153   -2.1938    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1130   -0.4206    2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555   -2.1999    2.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127   -1.8189    5.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824    1.9230    3.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498   -1.4110   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408   -3.4200   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750    0.7498    1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    0.5316    2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8840    4.0757   -0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3930    3.1942   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795    1.5850   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524    2.8447   -1.9778 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16 29  1  0
 29 30  1  0
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 31 32  1  0
 32 33  1  0
 14 34  1  0
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 36 37  1  0
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  1 48  1  0
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  3 51  1  0
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 31 82  1  0
 33 83  1  0
 36 84  1  0
 39 85  1  0
 41 86  1  0
 41 87  1  0
 45 88  1  0
 45 89  1  0
 46 90  1  0
 47 91  1  0
M  END


  Mrv0541 05061309532D          

 47 52  0  0  0  0            999 V2000
    2.9979   -0.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    3.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    1.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    3.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8679    3.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663    4.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    0.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    3.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    6.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    5.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    1.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    4.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    6.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558    2.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786    1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    1.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3236    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    7.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    6.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900    6.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655    4.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    1.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9152    5.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4133    2.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    1.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    2.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349    7.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2899    5.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351    0.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9245    1.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636    1.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1403    4.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921    2.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 14  6  1  0  0  0  0
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 47 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037590

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)C1CC(=O)C2(C)C(CCC(C)(C(OC3OC(CO)C(O)C(O)C3O)C3=COC=C3)C22OC2C(O)=O)C11COC(=O)CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O15/c1-28(2,42)17-9-18(34)30(4)16(31(17)13-44-20(36)10-19(31)35)5-7-29(3,32(30)25(47-32)26(40)41)24(14-6-8-43-12-14)46-27-23(39)22(38)21(37)15(11-33)45-27/h6,8,12,15-17,19,21-25,27,33,35,37-39,42H,5,7,9-11,13H2,1-4H3,(H,40,41)

> <INCHI_KEY>
ZOJPKDNYMBAQJP-UHFFFAOYSA-N

> <FORMULA>
C32H44O15

> <MOLECULAR_WEIGHT>
668.6828

> <EXACT_MASS>
668.268020738

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
66.30924280835022

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6'-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-4-hydroxy-2'-(2-hydroxypropan-2-yl)-4'a,6'-dimethyl-4',6-dioxo-octahydrodispiro[oxane-3,1'-naphthalene-5',2''-oxirane]-3''-carboxylic acid

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
-1.139819201666669

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.206170736369945

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.979866516476505

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7874983239571343

> <JCHEM_POLAR_SURFACE_AREA>
246.17999999999995

> <JCHEM_REFRACTIVITY>
154.13480000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6'-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-4-hydroxy-2'-(2-hydroxypropan-2-yl)-4'a,6'-dimethyl-4',6-dioxo-tetrahydro-2'H-dispiro[oxane-3,1'-naphthalene-5',2''-oxirane]-3''-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037590
     RDKit          3D
Ichangic acid 17-beta-D-glucopyranoside
 91 96  0  0  0  0  0  0  0  0999 V2000
   -5.7171   -1.9099   -1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1152   -0.4821   -1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2940    0.4302   -1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5266   -0.4264   -2.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371   -0.4592   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230   -1.5669   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725   -1.7650    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -2.7620    1.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181   -0.6915    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1837   -0.8655    2.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    0.6285    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006    1.6673    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    1.6093    1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165    0.5372    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0354    1.1547   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    0.1890    1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -0.8149    0.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -0.4459   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418   -0.5858   -1.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0487    0.2840   -1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1226    0.3617   -3.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3892   -0.8896   -3.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -0.0928   -1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8362   -1.2264   -1.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3707   -0.4112    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    0.7745    0.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257   -1.1840    0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261   -1.3005    1.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677   -0.0617    2.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583   -1.2612    3.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454   -1.0467    4.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646    0.2434    4.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    0.8693    3.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883   -0.7417    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -0.8165   -1.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668   -1.7047   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149   -3.1318   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -3.8090   -0.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906   -3.8915   -1.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758    0.7687    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0986    1.0841    1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688    2.4217    2.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5164    3.4180    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0244    4.4923    1.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3560    3.1353   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156    1.9495   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495    2.3921   -1.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8173   -1.8786   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6503   -2.3807   -0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959   -2.5637   -2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3750    1.0611   -0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3322    1.0552   -2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2912   -0.1122   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0690   -0.8996   -3.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7072   -2.4875   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811   -0.1222    3.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947   -1.8330    2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469   -1.1858    2.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    0.8179   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    2.6964    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    1.5191    2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961    1.7362    2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    2.6048    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    1.4719   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227    2.0690   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381    0.4305   -1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607    1.1078    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154    0.6304    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936    1.2836   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9044    1.0935   -3.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    0.7679   -3.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9359   -0.7162   -4.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0773    0.7763   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334   -1.9002   -1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851   -1.0021    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9915    0.6247    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2153   -2.1938    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1130   -0.4206    2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555   -2.1999    2.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127   -1.8189    5.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824    1.9230    3.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498   -1.4110   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408   -3.4200   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750    0.7498    1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    0.5316    2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8840    4.0757   -0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3930    3.1942   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795    1.5850   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524    2.8447   -1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28 80  1  0
 30 81  1  0
 31 82  1  0
 33 83  1  0
 36 84  1  0
 39 85  1  0
 41 86  1  0
 41 87  1  0
 45 88  1  0
 45 89  1  0
 46 90  1  0
 47 91  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.596  -0.052   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.735   0.358   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.056   6.061   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.692   3.091   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.136   6.024   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.620   7.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.862   6.889   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.924   7.910   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.801   1.416   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.796   5.831   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.698  12.521   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.010   9.506   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.573   2.759   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.438   8.076   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.205  12.144   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.024   4.488   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.187   2.087   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.526   2.281   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.410   5.159   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.071   4.966   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.868  13.249   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.361  12.872   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.781  11.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.056   7.699   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.499   3.408   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.387   1.872   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.708  10.286   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.461   1.223   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.476   6.218   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.638   3.817   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.299   3.623   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.364   4.682   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.118  14.003   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.140   1.610   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.888   6.608   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.457   5.637   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.448  14.730   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.434  13.977   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.274  11.014   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.999   1.201   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.332   0.656   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       7.326   2.497   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.547   9.403   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       7.959   3.430   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.215  10.663   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.129   8.804   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -0.172   4.794   0.000  0.00  0.00           O+0
CONECT    1   28                                                            
CONECT    2   28                                                            
CONECT    3   29                                                            
CONECT    4   30                                                            
CONECT    5    7   16                                                       
CONECT    6    8   14                                                       
CONECT    7    5   29                                                       
CONECT    8    6   43                                                       
CONECT    9   17   18                                                       
CONECT   10   19   20                                                       
CONECT   11   15   33                                                       
CONECT   12   14   43                                                       
CONECT   13   31   44                                                       
CONECT   14    6   12   24                                                  
CONECT   15   11   21   45                                                  
CONECT   16    5   30   31                                                  
CONECT   17    9   28   31                                                  
CONECT   18    9   30   34                                                  
CONECT   19   10   31   35                                                  
CONECT   20   10   36   44                                                  
CONECT   21   15   22   37                                                  
CONECT   22   21   23   38                                                  
CONECT   23   22   27   39                                                  
CONECT   24   14   29   46                                                  
CONECT   25   26   32   47                                                  
CONECT   26   25   40   41                                                  
CONECT   27   23   45   46                                                  
CONECT   28    1    2   17   42                                             
CONECT   29    3    7   24   32                                             
CONECT   30    4   16   18   32                                             
CONECT   31   13   16   17   19                                             
CONECT   32   25   29   30   47                                             
CONECT   33   11                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   23                                                            
CONECT   40   26                                                            
CONECT   41   26                                                            
CONECT   42   28                                                            
CONECT   43    8   12                                                       
CONECT   44   13   20                                                       
CONECT   45   15   27                                                       
CONECT   46   24   27                                                       
CONECT   47   25   32                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

COMPND    HMDB0037590
HETATM    1  C1  UNL     1      -5.717  -1.910  -1.267  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.115  -0.482  -1.271  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.294   0.430  -1.194  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.527  -0.426  -2.566  1.00  0.00           O  
HETATM    5  C4  UNL     1      -4.137  -0.459  -0.180  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.123  -1.567  -0.594  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.372  -1.765   0.657  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.600  -2.762   1.309  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.418  -0.691   0.981  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.184  -0.865   2.461  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.003   0.628   0.550  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.401   1.667   1.427  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.098   1.609   1.349  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.717   0.537   0.572  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.035   1.155  -0.822  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.060   0.189   1.133  1.00  0.00           C  
HETATM   17  O3  UNL     1       2.746  -0.815   0.495  1.00  0.00           O  
HETATM   18  C15 UNL     1       3.940  -0.446  -0.043  1.00  0.00           C  
HETATM   19  O4  UNL     1       4.042  -0.586  -1.426  1.00  0.00           O  
HETATM   20  C16 UNL     1       5.049   0.284  -1.846  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.123   0.362  -3.355  1.00  0.00           C  
HETATM   22  O5  UNL     1       5.389  -0.890  -3.900  1.00  0.00           O  
HETATM   23  C18 UNL     1       6.392  -0.093  -1.295  1.00  0.00           C  
HETATM   24  O6  UNL     1       6.836  -1.226  -1.987  1.00  0.00           O  
HETATM   25  C19 UNL     1       6.371  -0.411   0.164  1.00  0.00           C  
HETATM   26  O7  UNL     1       6.492   0.774   0.912  1.00  0.00           O  
HETATM   27  C20 UNL     1       5.126  -1.184   0.545  1.00  0.00           C  
HETATM   28  O8  UNL     1       5.026  -1.301   1.917  1.00  0.00           O  
HETATM   29  C21 UNL     1       2.168  -0.062   2.573  1.00  0.00           C  
HETATM   30  C22 UNL     1       2.058  -1.261   3.250  1.00  0.00           C  
HETATM   31  C23 UNL     1       2.245  -1.047   4.576  1.00  0.00           C  
HETATM   32  O9  UNL     1       2.465   0.243   4.724  1.00  0.00           O  
HETATM   33  C24 UNL     1       2.432   0.869   3.591  1.00  0.00           C  
HETATM   34  C25 UNL     1      -0.088  -0.742   0.297  1.00  0.00           C  
HETATM   35  O10 UNL     1      -0.485  -0.817  -1.185  1.00  0.00           O  
HETATM   36  C26 UNL     1       0.467  -1.705  -0.538  1.00  0.00           C  
HETATM   37  C27 UNL     1       0.315  -3.132  -0.658  1.00  0.00           C  
HETATM   38  O11 UNL     1      -0.578  -3.809  -0.188  1.00  0.00           O  
HETATM   39  O12 UNL     1       1.291  -3.891  -1.400  1.00  0.00           O  
HETATM   40  C28 UNL     1      -3.476   0.769   0.306  1.00  0.00           C  
HETATM   41  C29 UNL     1      -4.099   1.084   1.668  1.00  0.00           C  
HETATM   42  O13 UNL     1      -4.069   2.422   2.043  1.00  0.00           O  
HETATM   43  C30 UNL     1      -4.516   3.418   1.202  1.00  0.00           C  
HETATM   44  O14 UNL     1      -5.024   4.492   1.565  1.00  0.00           O  
HETATM   45  C31 UNL     1      -4.356   3.135  -0.231  1.00  0.00           C  
HETATM   46  C32 UNL     1      -3.616   1.949  -0.636  1.00  0.00           C  
HETATM   47  O15 UNL     1      -2.349   2.392  -1.113  1.00  0.00           O  
HETATM   48  H1  UNL     1      -6.817  -1.879  -1.496  1.00  0.00           H  
HETATM   49  H2  UNL     1      -5.650  -2.381  -0.284  1.00  0.00           H  
HETATM   50  H3  UNL     1      -5.296  -2.564  -2.022  1.00  0.00           H  
HETATM   51  H4  UNL     1      -6.375   1.061  -0.325  1.00  0.00           H  
HETATM   52  H5  UNL     1      -6.332   1.055  -2.116  1.00  0.00           H  
HETATM   53  H6  UNL     1      -7.291  -0.112  -1.238  1.00  0.00           H  
HETATM   54  H7  UNL     1      -5.069  -0.900  -3.222  1.00  0.00           H  
HETATM   55  H8  UNL     1      -4.654  -0.989   0.693  1.00  0.00           H  
HETATM   56  H9  UNL     1      -2.606  -1.181  -1.454  1.00  0.00           H  
HETATM   57  H10 UNL     1      -3.707  -2.488  -0.807  1.00  0.00           H  
HETATM   58  H11 UNL     1      -0.681  -0.122   3.009  1.00  0.00           H  
HETATM   59  H12 UNL     1      -0.595  -1.833   2.558  1.00  0.00           H  
HETATM   60  H13 UNL     1      -2.147  -1.186   2.968  1.00  0.00           H  
HETATM   61  H14 UNL     1      -1.550   0.818  -0.479  1.00  0.00           H  
HETATM   62  H15 UNL     1      -1.720   2.696   1.170  1.00  0.00           H  
HETATM   63  H16 UNL     1      -1.759   1.519   2.483  1.00  0.00           H  
HETATM   64  H17 UNL     1       0.496   1.736   2.388  1.00  0.00           H  
HETATM   65  H18 UNL     1       0.465   2.605   0.907  1.00  0.00           H  
HETATM   66  H19 UNL     1       2.077   1.472  -0.894  1.00  0.00           H  
HETATM   67  H20 UNL     1       0.423   2.069  -0.991  1.00  0.00           H  
HETATM   68  H21 UNL     1       0.838   0.430  -1.624  1.00  0.00           H  
HETATM   69  H22 UNL     1       2.761   1.108   0.987  1.00  0.00           H  
HETATM   70  H23 UNL     1       4.115   0.630   0.160  1.00  0.00           H  
HETATM   71  H24 UNL     1       4.794   1.284  -1.436  1.00  0.00           H  
HETATM   72  H25 UNL     1       5.904   1.093  -3.629  1.00  0.00           H  
HETATM   73  H26 UNL     1       4.155   0.768  -3.761  1.00  0.00           H  
HETATM   74  H27 UNL     1       5.936  -0.716  -4.726  1.00  0.00           H  
HETATM   75  H28 UNL     1       7.077   0.776  -1.476  1.00  0.00           H  
HETATM   76  H29 UNL     1       6.133  -1.900  -1.928  1.00  0.00           H  
HETATM   77  H30 UNL     1       7.285  -1.002   0.395  1.00  0.00           H  
HETATM   78  H31 UNL     1       6.992   0.625   1.740  1.00  0.00           H  
HETATM   79  H32 UNL     1       5.215  -2.194   0.106  1.00  0.00           H  
HETATM   80  H33 UNL     1       5.113  -0.421   2.363  1.00  0.00           H  
HETATM   81  H34 UNL     1       1.856  -2.200   2.766  1.00  0.00           H  
HETATM   82  H35 UNL     1       2.213  -1.819   5.337  1.00  0.00           H  
HETATM   83  H36 UNL     1       2.582   1.923   3.460  1.00  0.00           H  
HETATM   84  H37 UNL     1       1.450  -1.411  -1.130  1.00  0.00           H  
HETATM   85  H38 UNL     1       1.641  -3.420  -2.225  1.00  0.00           H  
HETATM   86  H39 UNL     1      -5.175   0.750   1.710  1.00  0.00           H  
HETATM   87  H40 UNL     1      -3.620   0.532   2.495  1.00  0.00           H  
HETATM   88  H41 UNL     1      -3.884   4.076  -0.655  1.00  0.00           H  
HETATM   89  H42 UNL     1      -5.393   3.194  -0.668  1.00  0.00           H  
HETATM   90  H43 UNL     1      -4.080   1.585  -1.582  1.00  0.00           H  
HETATM   91  H44 UNL     1      -2.452   2.845  -1.978  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3    4    5
CONECT    3   51   52   53
CONECT    4   54
CONECT    5    6   40   55
CONECT    6    7   56   57
CONECT    7    8    8    9
CONECT    9   10   11   34
CONECT   10   58   59   60
CONECT   11   12   40   61
CONECT   12   13   62   63
CONECT   13   14   64   65
CONECT   14   15   16   34
CONECT   15   66   67   68
CONECT   16   17   29   69
CONECT   17   18
CONECT   18   19   27   70
CONECT   19   20
CONECT   20   21   23   71
CONECT   21   22   72   73
CONECT   22   74
CONECT   23   24   25   75
CONECT   24   76
CONECT   25   26   27   77
CONECT   26   78
CONECT   27   28   79
CONECT   28   80
CONECT   29   30   33   33
CONECT   30   31   31   81
CONECT   31   32   82
CONECT   32   33
CONECT   33   83
CONECT   34   35   36
CONECT   35   36
CONECT   36   37   84
CONECT   37   38   38   39
CONECT   39   85
CONECT   40   41   46
CONECT   41   42   86   87
CONECT   42   43
CONECT   43   44   44   45
CONECT   45   46   88   89
CONECT   46   47   90
CONECT   47   91
END

HMDB0037590
     RDKit          3D
Ichangic acid 17-beta-D-glucopyranoside
 91 96  0  0  0  0  0  0  0  0999 V2000
   -5.7171   -1.9099   -1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1152   -0.4821   -1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2940    0.4302   -1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5266   -0.4264   -2.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371   -0.4592   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230   -1.5669   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725   -1.7650    0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -2.7620    1.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181   -0.6915    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1837   -0.8655    2.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    0.6285    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006    1.6673    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    1.6093    1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165    0.5372    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0354    1.1547   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    0.1890    1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -0.8149    0.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -0.4459   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418   -0.5858   -1.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0487    0.2840   -1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1226    0.3617   -3.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3892   -0.8896   -3.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -0.0928   -1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8362   -1.2264   -1.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3707   -0.4112    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    0.7745    0.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257   -1.1840    0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261   -1.3005    1.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677   -0.0617    2.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583   -1.2612    3.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454   -1.0467    4.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646    0.2434    4.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    0.8693    3.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883   -0.7417    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -0.8165   -1.1848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4668   -1.7047   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149   -3.1318   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784   -3.8090   -0.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906   -3.8915   -1.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758    0.7687    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0986    1.0841    1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688    2.4217    2.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5164    3.4180    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0244    4.4923    1.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3560    3.1353   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156    1.9495   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495    2.3921   -1.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8173   -1.8786   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6503   -2.3807   -0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959   -2.5637   -2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3750    1.0611   -0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3322    1.0552   -2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2912   -0.1122   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0690   -0.8996   -3.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539   -0.9889    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -1.1815   -1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072   -2.4875   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811   -0.1222    3.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947   -1.8330    2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469   -1.1858    2.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    0.8179   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    2.6964    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    1.5191    2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961    1.7362    2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    2.6048    0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    1.4719   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227    2.0690   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381    0.4305   -1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607    1.1078    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154    0.6304    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936    1.2836   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9044    1.0935   -3.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    0.7679   -3.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9359   -0.7162   -4.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0773    0.7763   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334   -1.9002   -1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851   -1.0021    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9915    0.6247    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2153   -2.1938    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1130   -0.4206    2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555   -2.1999    2.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127   -1.8189    5.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824    1.9230    3.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4498   -1.4110   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408   -3.4200   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750    0.7498    1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    0.5316    2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8840    4.0757   -0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3930    3.1942   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795    1.5850   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4524    2.8447   -1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ichangate 17-b-D-glucopyranoside	Generator
Ichangate 17-beta-D-glucopyranoside	Generator
Ichangate 17-β-D-glucopyranoside	Generator
Ichangic acid 17-b-D-glucopyranoside	Generator
Ichangic acid 17-β-D-glucopyranoside	Generator
6'-[(Furan-3-yl)({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-4-hydroxy-2'-(2-hydroxypropan-2-yl)-4'a,6'-dimethyl-4',6-dioxo-octahydrodispiro[oxane-3,1'-naphthalene-5',2''-oxirane]-3''-carboxylate	Generator

Chemical Formula

C₃₂H₄₄O₁₅

Average Molecular Weight

668.6828

Monoisotopic Molecular Weight

668.268020738

IUPAC Name

6'-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-4-hydroxy-2'-(2-hydroxypropan-2-yl)-4'a,6'-dimethyl-4',6-dioxo-octahydrodispiro[oxane-3,1'-naphthalene-5',2''-oxirane]-3''-carboxylic acid

Traditional Name

6'-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-4-hydroxy-2'-(2-hydroxypropan-2-yl)-4'a,6'-dimethyl-4',6-dioxo-tetrahydro-2'H-dispiro[oxane-3,1'-naphthalene-5',2''-oxirane]-3''-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)(O)C1CC(=O)C2(C)C(CCC(C)(C(OC3OC(CO)C(O)C(O)C3O)C3=COC=C3)C22OC2C(O)=O)C11COC(=O)CC1O

InChI Identifier

InChI=1S/C32H44O15/c1-28(2,42)17-9-18(34)30(4)16(31(17)13-44-20(36)10-19(31)35)5-7-29(3,32(30)25(47-32)26(40)41)24(14-6-8-43-12-14)46-27-23(39)22(38)21(37)15(11-33)45-27/h6,8,12,15-17,19,21-25,27,33,35,37-39,42H,5,7,9-11,13H2,1-4H3,(H,40,41)

InChI Key

ZOJPKDNYMBAQJP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Terpene lactone
Sesquiterpenoid
Glycosyl compound
O-glycosyl compound
Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Oxirane carboxylic acid
Oxirane carboxylic acid or derivatives
Tertiary alcohol
Heteroaromatic compound
Furan
Secondary alcohol
Carboxylic acid ester
Ketone
Lactone
Polyol
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Dialkyl ether
Oxirane
Ether
Acetal
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Alcohol
Primary 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

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037590)

Source

Endogenous

Endogenous (HMDB: HMDB0037590)

Plant

Plant (HMDB: HMDB0037590)

Animal

Animal (HMDB: HMDB0037590)

Exogenous

Food

Food (HMDB: HMDB0037590)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Exogenous (HMDB: HMDB0037590)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037590)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037590)

Lipid metabolism pathway (HMDB: HMDB0037590)

Cellular process

Cell signaling (HMDB: HMDB0037590)

Biochemical process

Lipid transport (HMDB: HMDB0037590)

Role

Biological role

Energy source (HMDB: HMDB0037590)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037590)

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	3.5 g/L	ALOGPS
logP	0.3	ALOGPS
logP	-1.1	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.98	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	246.18 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	154.13 m³·mol⁻¹	ChemAxon
Polarizability	66.31 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	250.789	31661259
DarkChem	[M-H]-	237.212	31661259
DeepCCS	[M-2H]-	275.493	30932474
DeepCCS	[M+Na]+	250.257	30932474
AllCCS	[M+H]+	241.3	32859911
AllCCS	[M+H-H2O]+	240.6	32859911
AllCCS	[M+NH4]+	242.0	32859911
AllCCS	[M+Na]+	242.1	32859911
AllCCS	[M-H]-	241.9	32859911
AllCCS	[M+Na-2H]-	245.1	32859911
AllCCS	[M+HCOO]-	248.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ichangic acid 17-beta-D-glucopyranoside	CC(C)(O)C1CC(=O)C2(C)C(CCC(C)(C(OC3OC(CO)C(O)C(O)C3O)C3=COC=C3)C22OC2C(O)=O)C11COC(=O)CC1O	3993.8	Standard polar	33892256
Ichangic acid 17-beta-D-glucopyranoside	CC(C)(O)C1CC(=O)C2(C)C(CCC(C)(C(OC3OC(CO)C(O)C(O)C3O)C3=COC=C3)C22OC2C(O)=O)C11COC(=O)CC1O	4249.0	Standard non polar	33892256
Ichangic acid 17-beta-D-glucopyranoside	CC(C)(O)C1CC(=O)C2(C)C(CCC(C)(C(OC3OC(CO)C(O)C(O)C3O)C3=COC=C3)C22OC2C(O)=O)C11COC(=O)CC1O	5364.2	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 - Ichangic acid 17-beta-D-glucopyranoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	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 - Ichangic acid 17-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-0uei-0000639000-91a022e751f01bf5bae4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-000i-0100912000-21b01c640e0c9079d889	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-00kr-2410911000-2b23d553fa52d8bc7f21	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-0002-0000296000-fc26f757e4a970b46a5f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-0ap0-3100944000-f3e55d4726685f85dd5e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-0a4i-3000920000-b5cc1d11ddc0c552622d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-0ldi-0000249000-3caee3ddd3059a27c56f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-0gba-0000259000-9580e487ac65bbae6521	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-0002-9200350000-b4050161ea446b5d9d87	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-014j-0000009000-fac979c9f1ff941fb01b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-0aor-3100159000-89cd0096a19a25797214	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ichangic acid 17-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-0a4j-5000900000-a0fe769d3b52ca0c060a	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)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016694

KNApSAcK ID

Not Available

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

72995477

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

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 Ichangic acid 17-beta-D-glucopyranoside (HMDB0037590)

MOL for HMDB0037590 (Ichangic acid 17-beta-D-glucopyranoside)

3D MOL for HMDB0037590 (Ichangic acid 17-beta-D-glucopyranoside)

3D SDF for HMDB0037590 (Ichangic acid 17-beta-D-glucopyranoside)

3D-SDF for HMDB0037590 (Ichangic acid 17-beta-D-glucopyranoside)

PDB for HMDB0037590 (Ichangic acid 17-beta-D-glucopyranoside)

3D PDB for HMDB0037590 (Ichangic acid 17-beta-D-glucopyranoside)

SMILES for HMDB0037590 (Ichangic acid 17-beta-D-glucopyranoside)

INCHI for HMDB0037590 (Ichangic acid 17-beta-D-glucopyranoside)

Structure for HMDB0037590 (Ichangic acid 17-beta-D-glucopyranoside)

3D Structure for HMDB0037590 (Ichangic acid 17-beta-D-glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra