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Showing metabocard for 26-Desglucoavenacoside A (HMDB0033799)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:33:44 UTC
Update Date2022-03-07 02:53:51 UTC
HMDB IDHMDB0033799
Secondary Accession Numbers
  • HMDB33799
Metabolite Identification
Common Name26-Desglucoavenacoside A
Description26-Desglucoavenacoside A belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review a small amount of articles have been published on 26-Desglucoavenacoside A.
Structure
Data?1563862462
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033799 (26-Desglucoavenacoside A)

  Mrv0541 02241209592D          

 63 71  0  0  0  0            999 V2000
    0.8409    1.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    0.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605   -0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1677   -0.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950   -0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   -0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    0.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635    1.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498    2.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491    2.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635    2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350    2.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8613    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636    3.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886    3.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    2.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951    2.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888    2.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    2.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417    3.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2137    3.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466    2.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2481    1.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0161    1.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0846   -1.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3716   -1.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2540   -0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3790   -1.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0406   -3.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8983    0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6651   -0.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 14 29  1  0  0  0  0
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 20 25  1  0  0  0  0
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 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033799 (26-Desglucoavenacoside A)

HMDB0033799
     RDKit          3D
26-Desglucoavenacoside A
135143  0  0  0  0  0  0  0  0999 V2000
  -10.1995    1.9771   -2.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7739    0.7533   -1.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4454    0.9453   -1.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9327   -0.2703   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5934   -0.3023   -0.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7635   -1.0661   -1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9406   -2.0338   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6430   -3.3740   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8555   -4.2171    0.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249   -2.2338   -1.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9099   -1.1431   -1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568   -0.8988    0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715   -1.0661   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264   -1.9127    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -2.0497    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -0.7287    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497    0.0933    2.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668    0.0064   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719    0.3085   -1.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239   -0.0237   -1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -1.1728   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449   -0.8357    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192   -1.9697    1.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142   -1.7779    1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927   -2.0045    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2483   -3.4843    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037   -1.5434   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486   -0.4767   -1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6099   -0.3485    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0380    1.1227   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2275    2.7382    1.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3299    2.7844   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1436   -1.1238    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8840    1.0354   -0.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820    2.2463   -0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2190    2.3173    2.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2678    4.3134   -0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7606    4.5622   -0.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8947   -0.3531   -2.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5436   -1.2181   -3.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6693   -0.5652    0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6426    0.6304    1.4024 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1428   -0.7443    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4572   -1.8436   -0.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6130    0.5741   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9563    0.5833   -0.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3361    2.8008   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0816    1.8277   -2.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3379    2.2789   -2.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9054   -0.1251   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3862   -1.7334   -1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7488   -1.6622    0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6578   -3.2602    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6848   -3.7992   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297   -4.3004    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -1.4206   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7257   -1.5757    2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519   -2.6510    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7062    1.1694    2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061   -0.2135    3.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553   -0.1457    2.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966    0.8425   -1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401   -0.3624   -2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684    0.9016   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418   -2.0209   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    0.1352    1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4257   -1.9181    2.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926   -2.9240    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7097   -2.5046    2.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5134   -0.7620    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2601   -3.9757    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4321   -3.8416   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9615   -3.8556    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423   -2.4053   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090   -0.5578   -2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8919    0.5335   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5772   -1.9589   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0980   -0.7490    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9404   -0.8161   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9100    1.3301    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2868    1.4234   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3029    3.0297    1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6328    3.6777    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618    2.1799    2.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0815    2.2128   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1125    3.5229   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1114    4.2969   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6440   -1.2237    2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2445   -2.4429    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7188   -3.1917   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2805   -3.2951    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8287   -0.0874    0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130    0.7323    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501    0.9944   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500    0.5321   -2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5497    2.3244   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853    1.1059    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0483    1.8733    3.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445    3.3664    3.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450    0.5710    3.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098    3.9550    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8152    1.2827    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1243    2.3573   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7840    4.2631    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666    3.1609   -2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717    4.6420    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3805    0.5047   -2.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   -0.6973   -3.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2406   -1.4013    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3069    0.5051    2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7036   -0.8403    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9395   -1.9784   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3038    1.3488    0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2322    1.5570   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 60132  1  0
 61133  1  0
 62134  1  0
 63135  1  0
M  END
Download

3D SDF for HMDB0033799 (26-Desglucoavenacoside A)

  Mrv0541 02241209592D          

 63 71  0  0  0  0            999 V2000
    0.8409    1.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    0.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605   -0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1677   -0.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950   -0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   -0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    0.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635    1.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498    2.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491    2.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635    2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350    2.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8613    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636    3.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886    3.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    2.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951    2.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888    2.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    2.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417    3.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2137    3.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466    2.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2481    1.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781    1.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950    1.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161    1.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584   -0.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729   -0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880    0.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162    1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285    1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4581    2.3321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846   -1.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7977   -1.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5107   -1.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2265   -1.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1135   -0.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3976   -0.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860   -0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6722   -1.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -1.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564   -2.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6268   -3.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4306    0.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608    1.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3624    0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0067    1.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7747    1.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4192    1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8431   -0.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4860   -0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2540   -0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3790   -1.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819   -3.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7839   -2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0543   -3.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406   -3.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8983    0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6651   -0.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 14 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 30  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 43  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 48  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 45  1  0  0  0  0
 38 39  1  0  0  0  0
 38 59  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
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 42 48  1  0  0  0  0
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 44 45  1  0  0  0  0
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 46 47  1  0  0  0  0
 46 60  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 55  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 62  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 62  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033799

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)(CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C45H72O18/c1-19-29-26(62-45(19)13-12-42(3,18-48)63-45)15-25-23-7-6-21-14-22(8-10-43(21,4)24(23)9-11-44(25,29)5)57-41-38(61-40-35(54)33(52)31(50)27(16-46)58-40)36(55)37(28(17-47)59-41)60-39-34(53)32(51)30(49)20(2)56-39/h6,19-20,22-41,46-55H,7-18H2,1-5H3

> <INCHI_KEY>
XUUBSPXZCBAWET-UHFFFAOYSA-N

> <FORMULA>
C45H72O18

> <MOLECULAR_WEIGHT>
901.0424

> <EXACT_MASS>
900.4718655

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
98.57447063779412

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
-0.4975912813333321

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.362815860689285

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.877698210522524

> <JCHEM_PKA_STRONGEST_BASIC>
-3.074679714599391

> <JCHEM_POLAR_SURFACE_AREA>
276.13999999999993

> <JCHEM_REFRACTIVITY>
217.49020000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033799 (26-Desglucoavenacoside A)

HMDB0033799
     RDKit          3D
26-Desglucoavenacoside A
135143  0  0  0  0  0  0  0  0999 V2000
  -10.1995    1.9771   -2.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0033799 (26-Desglucoavenacoside A)

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       1.570   2.989   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.595   1.450   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.254   2.194   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.072   1.396   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.046  -0.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.313  -0.909   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.621  -0.091   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.977  -0.842   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.311  -0.042   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.283   1.515   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.919   2.245   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.893   3.789   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.198   4.577   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.532   3.838   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.665   5.384   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.808   7.074   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.692   6.018   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.756   7.236   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.312   6.728   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.335   5.190   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.818   4.748   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.859   5.015   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.308   5.526   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.358   7.082   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.866   5.631   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.994   4.364   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.930   3.143   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.052   1.876   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.591   2.297   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.363   3.651   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.349  -0.937   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.683  -0.199   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.711   1.322   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.070   2.076   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.093   3.599   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.455   4.353   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -7.625  -2.602   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -8.956  -3.404   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.287  -2.666   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -11.623  -3.469   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -7.679  -1.065   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.342  -0.263   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.014  -0.999   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.988  -2.558   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.294  -3.340   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.265  -4.895   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.903  -5.651   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -6.404   1.273   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.140   2.235   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -10.010   1.489   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -11.213   2.448   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -12.646   1.889   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -13.849   2.845   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -9.040  -0.994   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -10.241  -0.035   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -11.674  -0.596   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -11.907  -2.117   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -10.233  -5.743   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -8.930  -4.959   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -7.568  -5.679   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -7.542  -7.236   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0     -12.877   0.365   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -14.308  -0.199   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   29                                                  
CONECT   11    2   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   26   29                                             
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17   16   18   21   22                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25   30                                             
CONECT   21   17   20                                                       
CONECT   22   17   23                                                       
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25   20   24   26                                                  
CONECT   26   14   25   27                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   10   14   28                                                  
CONECT   30   20   27                                                       
CONECT   31    5   32                                                       
CONECT   32   31   33   43                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   48                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   38   45                                                       
CONECT   38   37   39   59                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   41   43   48                                                  
CONECT   43   32   42   44                                                  
CONECT   44   43   45                                                       
CONECT   45   37   44   46                                                  
CONECT   46   45   47   60                                                  
CONECT   47   46                                                            
CONECT   48   34   42   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   62                                                  
CONECT   53   52                                                            
CONECT   54   55                                                            
CONECT   55   50   54   56                                                  
CONECT   56   55   57   62                                                  
CONECT   57   56                                                            
CONECT   58   59                                                            
CONECT   59   38   58   60                                                  
CONECT   60   46   59   61                                                  
CONECT   61   60                                                            
CONECT   62   52   56   63                                                  
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  142    0
END
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3D PDB for HMDB0033799 (26-Desglucoavenacoside A)

COMPND    HMDB0033799
HETATM    1  C1  UNL     1     -10.200   1.977  -2.286  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.774   0.753  -1.502  1.00  0.00           C  
HETATM    3  O1  UNL     1      -8.445   0.945  -1.141  1.00  0.00           O  
HETATM    4  C3  UNL     1      -7.933  -0.270  -0.625  1.00  0.00           C  
HETATM    5  O2  UNL     1      -6.593  -0.302  -0.570  1.00  0.00           O  
HETATM    6  C4  UNL     1      -5.764  -1.066  -1.260  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.941  -2.034  -0.432  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.643  -3.374  -0.310  1.00  0.00           C  
HETATM    9  O3  UNL     1      -4.856  -4.217   0.464  1.00  0.00           O  
HETATM   10  O4  UNL     1      -3.725  -2.234  -1.030  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.910  -1.143  -1.099  1.00  0.00           C  
HETATM   12  O5  UNL     1      -2.257  -0.899   0.071  1.00  0.00           O  
HETATM   13  C8  UNL     1      -0.872  -1.066  -0.026  1.00  0.00           C  
HETATM   14  C9  UNL     1      -0.326  -1.913   1.051  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.158  -2.050   1.081  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.869  -0.729   1.023  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.550   0.093   2.279  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.267   0.006  -0.131  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.972   0.308  -1.175  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.424  -0.024  -1.360  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.810  -1.173  -0.438  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.345  -0.836   0.952  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.819  -1.970   1.835  1.00  0.00           C  
HETATM   24  C19 UNL     1       5.314  -1.778   1.912  1.00  0.00           C  
HETATM   25  C20 UNL     1       5.993  -2.005   0.585  1.00  0.00           C  
HETATM   26  C21 UNL     1       6.248  -3.484   0.504  1.00  0.00           C  
HETATM   27  C22 UNL     1       5.204  -1.543  -0.620  1.00  0.00           C  
HETATM   28  C23 UNL     1       6.049  -0.477  -1.331  1.00  0.00           C  
HETATM   29  C24 UNL     1       7.421  -0.997  -0.998  1.00  0.00           C  
HETATM   30  O6  UNL     1       8.429  -0.106  -0.973  1.00  0.00           O  
HETATM   31  C25 UNL     1       9.144  -0.209   0.221  1.00  0.00           C  
HETATM   32  C26 UNL     1      10.610  -0.348   0.048  1.00  0.00           C  
HETATM   33  C27 UNL     1      11.038   1.123  -0.011  1.00  0.00           C  
HETATM   34  C28 UNL     1       9.864   1.867   0.557  1.00  0.00           C  
HETATM   35  C29 UNL     1      10.228   2.738   1.739  1.00  0.00           C  
HETATM   36  C30 UNL     1       9.330   2.784  -0.529  1.00  0.00           C  
HETATM   37  O7  UNL     1       8.221   3.500  -0.066  1.00  0.00           O  
HETATM   38  O8  UNL     1       8.925   0.939   0.983  1.00  0.00           O  
HETATM   39  C31 UNL     1       8.481  -1.362   0.975  1.00  0.00           C  
HETATM   40  C32 UNL     1       9.175  -2.612   0.551  1.00  0.00           C  
HETATM   41  C33 UNL     1       7.144  -1.124   0.520  1.00  0.00           C  
HETATM   42  C34 UNL     1      -0.192   0.314   0.042  1.00  0.00           C  
HETATM   43  C35 UNL     1      -3.594   0.090  -1.663  1.00  0.00           C  
HETATM   44  O9  UNL     1      -3.884   1.035  -0.713  1.00  0.00           O  
HETATM   45  C36 UNL     1      -3.282   2.246  -0.814  1.00  0.00           C  
HETATM   46  O10 UNL     1      -2.758   2.572   0.435  1.00  0.00           O  
HETATM   47  C37 UNL     1      -3.695   2.192   1.384  1.00  0.00           C  
HETATM   48  C38 UNL     1      -3.219   2.317   2.807  1.00  0.00           C  
HETATM   49  O11 UNL     1      -2.113   1.511   2.986  1.00  0.00           O  
HETATM   50  C39 UNL     1      -4.993   2.961   1.263  1.00  0.00           C  
HETATM   51  O12 UNL     1      -5.960   2.238   1.966  1.00  0.00           O  
HETATM   52  C40 UNL     1      -5.460   3.153  -0.136  1.00  0.00           C  
HETATM   53  O13 UNL     1      -6.268   4.313  -0.135  1.00  0.00           O  
HETATM   54  C41 UNL     1      -4.340   3.300  -1.131  1.00  0.00           C  
HETATM   55  O14 UNL     1      -3.761   4.562  -0.973  1.00  0.00           O  
HETATM   56  C42 UNL     1      -4.895  -0.353  -2.291  1.00  0.00           C  
HETATM   57  O15 UNL     1      -4.544  -1.218  -3.332  1.00  0.00           O  
HETATM   58  C43 UNL     1      -8.669  -0.565   0.628  1.00  0.00           C  
HETATM   59  O16 UNL     1      -8.643   0.630   1.402  1.00  0.00           O  
HETATM   60  C44 UNL     1     -10.143  -0.744   0.366  1.00  0.00           C  
HETATM   61  O17 UNL     1     -10.457  -1.844  -0.412  1.00  0.00           O  
HETATM   62  C45 UNL     1     -10.613   0.574  -0.258  1.00  0.00           C  
HETATM   63  O18 UNL     1     -11.956   0.583  -0.538  1.00  0.00           O  
HETATM   64  H1  UNL     1     -10.336   2.801  -1.530  1.00  0.00           H  
HETATM   65  H2  UNL     1     -11.082   1.828  -2.907  1.00  0.00           H  
HETATM   66  H3  UNL     1      -9.338   2.279  -2.918  1.00  0.00           H  
HETATM   67  H4  UNL     1      -9.905  -0.125  -2.153  1.00  0.00           H  
HETATM   68  H5  UNL     1      -8.236  -1.021  -1.387  1.00  0.00           H  
HETATM   69  H6  UNL     1      -6.386  -1.733  -1.898  1.00  0.00           H  
HETATM   70  H7  UNL     1      -4.749  -1.662   0.589  1.00  0.00           H  
HETATM   71  H8  UNL     1      -6.658  -3.260   0.117  1.00  0.00           H  
HETATM   72  H9  UNL     1      -5.685  -3.799  -1.335  1.00  0.00           H  
HETATM   73  H10 UNL     1      -5.130  -4.300   1.397  1.00  0.00           H  
HETATM   74  H11 UNL     1      -2.102  -1.421  -1.850  1.00  0.00           H  
HETATM   75  H12 UNL     1      -0.640  -1.474  -1.032  1.00  0.00           H  
HETATM   76  H13 UNL     1      -0.728  -2.966   0.925  1.00  0.00           H  
HETATM   77  H14 UNL     1      -0.726  -1.576   2.043  1.00  0.00           H  
HETATM   78  H15 UNL     1       1.452  -2.651   0.188  1.00  0.00           H  
HETATM   79  H16 UNL     1       1.439  -2.642   1.981  1.00  0.00           H  
HETATM   80  H17 UNL     1       1.706   1.169   2.116  1.00  0.00           H  
HETATM   81  H18 UNL     1       2.306  -0.213   3.046  1.00  0.00           H  
HETATM   82  H19 UNL     1       0.555  -0.146   2.695  1.00  0.00           H  
HETATM   83  H20 UNL     1       1.497   0.843  -1.990  1.00  0.00           H  
HETATM   84  H21 UNL     1       3.540  -0.362  -2.407  1.00  0.00           H  
HETATM   85  H22 UNL     1       3.968   0.902  -1.176  1.00  0.00           H  
HETATM   86  H23 UNL     1       3.142  -2.021  -0.769  1.00  0.00           H  
HETATM   87  H24 UNL     1       3.785   0.135   1.289  1.00  0.00           H  
HETATM   88  H25 UNL     1       3.426  -1.918   2.851  1.00  0.00           H  
HETATM   89  H26 UNL     1       3.593  -2.924   1.340  1.00  0.00           H  
HETATM   90  H27 UNL     1       5.710  -2.505   2.644  1.00  0.00           H  
HETATM   91  H28 UNL     1       5.513  -0.762   2.321  1.00  0.00           H  
HETATM   92  H29 UNL     1       5.260  -3.976   0.763  1.00  0.00           H  
HETATM   93  H30 UNL     1       6.432  -3.842  -0.541  1.00  0.00           H  
HETATM   94  H31 UNL     1       6.961  -3.856   1.239  1.00  0.00           H  
HETATM   95  H32 UNL     1       5.242  -2.405  -1.358  1.00  0.00           H  
HETATM   96  H33 UNL     1       5.909  -0.558  -2.423  1.00  0.00           H  
HETATM   97  H34 UNL     1       5.892   0.534  -0.912  1.00  0.00           H  
HETATM   98  H35 UNL     1       7.577  -1.959  -1.468  1.00  0.00           H  
HETATM   99  H36 UNL     1      11.098  -0.749   0.963  1.00  0.00           H  
HETATM  100  H37 UNL     1      10.940  -0.816  -0.888  1.00  0.00           H  
HETATM  101  H38 UNL     1      11.910   1.330   0.642  1.00  0.00           H  
HETATM  102  H39 UNL     1      11.287   1.423  -1.043  1.00  0.00           H  
HETATM  103  H40 UNL     1      11.303   3.030   1.746  1.00  0.00           H  
HETATM  104  H41 UNL     1       9.633   3.678   1.786  1.00  0.00           H  
HETATM  105  H42 UNL     1      10.062   2.180   2.703  1.00  0.00           H  
HETATM  106  H43 UNL     1       9.081   2.213  -1.450  1.00  0.00           H  
HETATM  107  H44 UNL     1      10.113   3.523  -0.778  1.00  0.00           H  
HETATM  108  H45 UNL     1       8.111   4.297  -0.656  1.00  0.00           H  
HETATM  109  H46 UNL     1       8.644  -1.224   2.071  1.00  0.00           H  
HETATM  110  H47 UNL     1      10.245  -2.443   0.227  1.00  0.00           H  
HETATM  111  H48 UNL     1       8.719  -3.192  -0.242  1.00  0.00           H  
HETATM  112  H49 UNL     1       9.280  -3.295   1.444  1.00  0.00           H  
HETATM  113  H50 UNL     1       6.829  -0.087   0.810  1.00  0.00           H  
HETATM  114  H51 UNL     1      -0.413   0.732   1.035  1.00  0.00           H  
HETATM  115  H52 UNL     1      -0.550   0.994  -0.737  1.00  0.00           H  
HETATM  116  H53 UNL     1      -2.950   0.532  -2.431  1.00  0.00           H  
HETATM  117  H54 UNL     1      -2.550   2.324  -1.648  1.00  0.00           H  
HETATM  118  H55 UNL     1      -3.985   1.106   1.253  1.00  0.00           H  
HETATM  119  H56 UNL     1      -4.048   1.873   3.432  1.00  0.00           H  
HETATM  120  H57 UNL     1      -3.044   3.366   3.120  1.00  0.00           H  
HETATM  121  H58 UNL     1      -2.345   0.571   3.175  1.00  0.00           H  
HETATM  122  H59 UNL     1      -4.810   3.955   1.708  1.00  0.00           H  
HETATM  123  H60 UNL     1      -5.815   1.283   1.719  1.00  0.00           H  
HETATM  124  H61 UNL     1      -6.124   2.357  -0.508  1.00  0.00           H  
HETATM  125  H62 UNL     1      -6.784   4.263   0.713  1.00  0.00           H  
HETATM  126  H63 UNL     1      -4.767   3.161  -2.141  1.00  0.00           H  
HETATM  127  H64 UNL     1      -3.572   4.642   0.015  1.00  0.00           H  
HETATM  128  H65 UNL     1      -5.380   0.505  -2.741  1.00  0.00           H  
HETATM  129  H66 UNL     1      -3.953  -0.697  -3.931  1.00  0.00           H  
HETATM  130  H67 UNL     1      -8.241  -1.401   1.219  1.00  0.00           H  
HETATM  131  H68 UNL     1      -9.307   0.505   2.147  1.00  0.00           H  
HETATM  132  H69 UNL     1     -10.704  -0.840   1.341  1.00  0.00           H  
HETATM  133  H70 UNL     1      -9.940  -1.978  -1.215  1.00  0.00           H  
HETATM  134  H71 UNL     1     -10.304   1.349   0.485  1.00  0.00           H  
HETATM  135  H72 UNL     1     -12.232   1.557  -0.526  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   62   67
CONECT    3    4
CONECT    4    5   58   68
CONECT    5    6
CONECT    6    7   56   69
CONECT    7    8   10   70
CONECT    8    9   71   72
CONECT    9   73
CONECT   10   11
CONECT   11   12   43   74
CONECT   12   13
CONECT   13   14   42   75
CONECT   14   15   76   77
CONECT   15   16   78   79
CONECT   16   17   18   22
CONECT   17   80   81   82
CONECT   18   19   19   42
CONECT   19   20   83
CONECT   20   21   84   85
CONECT   21   22   27   86
CONECT   22   23   87
CONECT   23   24   88   89
CONECT   24   25   90   91
CONECT   25   26   27   41
CONECT   26   92   93   94
CONECT   27   28   95
CONECT   28   29   96   97
CONECT   29   30   41   98
CONECT   30   31
CONECT   31   32   38   39
CONECT   32   33   99  100
CONECT   33   34  101  102
CONECT   34   35   36   38
CONECT   35  103  104  105
CONECT   36   37  106  107
CONECT   37  108
CONECT   39   40   41  109
CONECT   40  110  111  112
CONECT   41  113
CONECT   42  114  115
CONECT   43   44   56  116
CONECT   44   45
CONECT   45   46   54  117
CONECT   46   47
CONECT   47   48   50  118
CONECT   48   49  119  120
CONECT   49  121
CONECT   50   51   52  122
CONECT   51  123
CONECT   52   53   54  124
CONECT   53  125
CONECT   54   55  126
CONECT   55  127
CONECT   56   57  128
CONECT   57  129
CONECT   58   59   60  130
CONECT   59  131
CONECT   60   61   62  132
CONECT   61  133
CONECT   62   63  134
CONECT   63  135
END
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SMILES for HMDB0033799 (26-Desglucoavenacoside A)

CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)(CO)O1
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INCHI for HMDB0033799 (26-Desglucoavenacoside A)

InChI=1S/C45H72O18/c1-19-29-26(62-45(19)13-12-42(3,18-48)63-45)15-25-23-7-6-21-14-22(8-10-43(21,4)24(23)9-11-44(25,29)5)57-41-38(61-40-35(54)33(52)31(50)27(16-46)58-40)36(55)37(28(17-47)59-41)60-39-34(53)32(51)30(49)20(2)56-39/h6,19-20,22-41,46-55H,7-18H2,1-5H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC45H72O18
Average Molecular Weight901.0424
Monoisotopic Molecular Weight900.4718655
IUPAC Name2-{[4-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
Traditional Name2-{[4-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
CAS Registry Number59795-21-0
SMILES
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)(CO)O1
InChI Identifier
InChI=1S/C45H72O18/c1-19-29-26(62-45(19)13-12-42(3,18-48)63-45)15-25-23-7-6-21-14-22(8-10-43(21,4)24(23)9-11-44(25,29)5)57-41-38(61-40-35(54)33(52)31(50)27(16-46)58-40)36(55)37(28(17-47)59-41)60-39-34(53)32(51)30(49)20(2)56-39/h6,19-20,22-41,46-55H,7-18H2,1-5H3
InChI KeyXUUBSPXZCBAWET-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
Alternative Parents
Substituents
  • Steroidal saponin
  • Furospirostane-skeleton
  • Triterpenoid
  • Spirostane skeleton
  • Oligosaccharide
  • Delta-5-steroid
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Oxane
  • Tetrahydrofuran
  • Secondary alcohol
  • Oxacycle
  • Polyol
  • Acetal
  • Organoheterocyclic compound
  • Primary alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011962
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74105530
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.