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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:00:47 UTC

Update Date

2022-03-07 02:54:01 UTC

HMDB ID

HMDB0034211

Secondary Accession Numbers

HMDB34211

Metabolite Identification

Common Name

Agavoside B

Description

Agavoside B, also known as terreside b, 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 significant number of articles have been published on Agavoside B.

Structure

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


  Mrv0541 02241215012D          

 53 60  0  0  0  0            999 V2000
    5.0279    0.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0279    1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9412    2.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    2.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616    2.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0299    2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883    2.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427    1.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572   -0.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586   -0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435   -1.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149   -1.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299   -0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0588    1.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735    0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435    0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    2.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482    1.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813    1.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137   -1.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288   -0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574    1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -2.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1710   -0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6011   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6011    0.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1710   -1.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861   -1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6011   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6011   -2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3149   -2.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0299   -1.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3149   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3149   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0299   -0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 30  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 29  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 38  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 40  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 45  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 46  1  0  0  0  0
 43 44  1  0  0  0  0
 43 52  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 51  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

HMDB0034211
     RDKit          3D
Agavoside B
115122  0  0  0  0  0  0  0  0999 V2000
   11.3641    2.7433   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5297    1.5073   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3544    1.7927   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3435    0.6990   -1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1715   -0.0136   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3881   -0.2499    0.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9549    1.0063    0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3208    0.7009    0.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6048   -0.2407    1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580    0.1300    1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571   -1.0546    1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191   -0.5259    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731    0.1780    1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    0.9286    0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131    0.1582   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5028    0.3709   -1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -0.3239   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1874    0.6779    0.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264    0.7662    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2324    0.2854    1.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186   -0.1058    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1415   -0.8108    2.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4074   -1.2312    1.7856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2860    1.0701    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0554    0.7700   -0.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4022    0.7153   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9452    1.9190   -1.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2282    2.0942   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8045    3.3408   -1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8229    3.0637   -2.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1649    0.9650   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2514    1.1593    0.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5537   -0.3753   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3326   -1.3829   -1.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1504   -0.3782   -1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6383   -1.6422   -1.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4482    2.2889    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4333    3.1191    1.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0741    2.0243   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743    1.9759   -1.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -1.2630    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -2.0799    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269   -1.3222   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873   -1.8271   -2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779   -1.5322   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480   -2.9182    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531   -2.9575   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940   -3.6477   -0.9687 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078   -2.0651    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369   -2.9192    1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143   -1.1349    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4955   -1.3712   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582   -2.4707    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4246    2.3842   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3632    3.3760   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1081    3.2652    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0866    0.6625   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7361    1.9429   -2.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9015    2.7591   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3474    1.1728   -1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4902   -0.0548   -2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1197    1.6730    1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7616    0.9504    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2379   -0.7672    2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9559    1.0592    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292    0.3561    2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9319   -1.4742    2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7769    0.3122   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -0.5147    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309    0.9219    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    1.2497    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316    1.8941    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413    0.5576   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693   -0.0226   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336    1.4595   -1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790   -0.8468   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476   -0.1014   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3762   -0.8276    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1329   -0.1670    3.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5701   -1.7249    2.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4258   -2.1999    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0340    1.2867    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7331    0.7955    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1635    2.2971    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1884    4.2467   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8671    3.4805   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7652    3.8809   -3.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6102    1.0731   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2805    2.0503    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4397   -0.5468    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9322   -1.5903   -2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3065   -0.1565   -2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0681   -2.1165   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9708    2.9020   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0009    2.6823    2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4051    2.9188   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8470    1.0979   -2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   -0.7892    1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -2.0075    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277   -2.9256   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259   -2.6001    1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236   -1.1251   -2.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710   -1.9458   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098   -2.7932   -2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -1.4034   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033   -3.1469    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537   -3.7052   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2871   -2.7557    2.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8892   -2.7847    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6185   -0.4447   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3914   -1.5086   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2030   -2.5748   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8759   -3.4499    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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 53115  1  0
M  END


  Mrv0541 02241215012D          

 53 60  0  0  0  0            999 V2000
    5.0279    0.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0279    1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9412    2.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    2.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616    2.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0299    2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883    2.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427    1.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572   -0.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586   -0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8299   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149   -1.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8299   -0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0588    1.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735    0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435    0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435   -0.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    2.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482    1.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813    1.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137   -1.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288   -0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574    1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -2.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4574   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1710   -0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6011   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6011    0.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8861   -1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6011   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6011   -2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3149   -2.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0299   -1.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3149   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3149   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0299   -0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 30  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 29  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 38  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 40  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 45  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 46  1  0  0  0  0
 43 44  1  0  0  0  0
 43 52  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 51  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034211

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)28-24(53-39)12-23-21-6-5-19-11-20(8-9-37(19,3)22(21)13-27(42)38(23,28)4)49-35-33(47)31(45)34(26(15-41)51-35)52-36-32(46)30(44)29(43)25(14-40)50-36/h17-26,28-36,40-41,43-47H,5-16H2,1-4H3

> <INCHI_KEY>
YEKZYRCPUZIPAI-UHFFFAOYSA-N

> <FORMULA>
C39H62O14

> <MOLECULAR_WEIGHT>
754.9012

> <EXACT_MASS>
754.413956692

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
82.2857803595675

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16'-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
1.1239302826666668

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.485994238833474

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.93975515340098

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
184.9357

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16'-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034211
     RDKit          3D
Agavoside B
115122  0  0  0  0  0  0  0  0999 V2000
   11.3641    2.7433   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5297    1.5073   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3544    1.7927   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3435    0.6990   -1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1715   -0.0136   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3881   -0.2499    0.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9549    1.0063    0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3208    0.7009    0.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6048   -0.2407    1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580    0.1300    1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571   -1.0546    1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191   -0.5259    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731    0.1780    1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    0.9286    0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131    0.1582   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5028    0.3709   -1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -0.3239   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1874    0.6779    0.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264    0.7662    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2324    0.2854    1.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186   -0.1058    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1415   -0.8108    2.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4074   -1.2312    1.7856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2860    1.0701    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0554    0.7700   -0.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4022    0.7153   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9452    1.9190   -1.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2282    2.0942   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8045    3.3408   -1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8229    3.0637   -2.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1649    0.9650   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2514    1.1593    0.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5537   -0.3753   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3326   -1.3829   -1.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1504   -0.3782   -1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6383   -1.6422   -1.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4482    2.2889    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4333    3.1191    1.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0741    2.0243   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743    1.9759   -1.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -1.2630    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -2.0799    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269   -1.3222   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873   -1.8271   -2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779   -1.5322   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480   -2.9182    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531   -2.9575   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940   -3.6477   -0.9687 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078   -2.0651    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369   -2.9192    1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143   -1.1349    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4955   -1.3712   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582   -2.4707    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4246    2.3842   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3632    3.3760   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1081    3.2652    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0866    0.6625   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7361    1.9429   -2.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9015    2.7591   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3474    1.1728   -1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4902   -0.0548   -2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1197    1.6730    1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7616    0.9504    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2379   -0.7672    2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9559    1.0592    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9319   -1.4742    2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7769    0.3122   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -0.5147    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309    0.9219    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    1.2497    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316    1.8941    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413    0.5576   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693   -0.0226   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336    1.4595   -1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790   -0.8468   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476   -0.1014   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3762   -0.8276    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1329   -0.1670    3.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5701   -1.7249    2.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4258   -2.1999    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0340    1.2867    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7331    0.7955    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1635    2.2971    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1884    4.2467   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8671    3.4805   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7652    3.8809   -3.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6102    1.0731   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2805    2.0503    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4397   -0.5468    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9322   -1.5903   -2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3065   -0.1565   -2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0681   -2.1165   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9708    2.9020   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0009    2.6823    2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4051    2.9188   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8470    1.0979   -2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   -0.7892    1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -2.0075    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277   -2.9256   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259   -2.6001    1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236   -1.1251   -2.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710   -1.9458   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098   -2.7932   -2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -1.4034   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033   -3.1469    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537   -3.7052   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2871   -2.7557    2.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8892   -2.7847    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7057   -4.0190    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185   -0.4447   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3914   -1.5086   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9173   -2.2245    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2030   -2.5748   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8759   -3.4499    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       9.385   1.190   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.385   2.730   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.224   4.262   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.468   5.165   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.875   4.539   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.122   5.445   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.445   4.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.920   3.205   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.013   1.960   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.920   0.712   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.013  -0.532   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.551  -0.058   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.216  -0.828   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.216  -2.368   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.881  -3.138   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.549  -2.368   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.214  -3.138   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.118  -2.368   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.118  -0.825   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.214  -0.055   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.549  -0.828   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.549   0.712   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.710   3.014   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.551   1.482   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.216   2.252   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.881   1.482   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.881  -0.058   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.216   3.792   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.037   3.009   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.792   2.103   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.452  -3.135   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.787  -2.365   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.787  -0.825   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.119  -0.055   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.119   1.485   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.454   2.255   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.119  -4.675   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.119  -3.135   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.454  -2.365   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.454  -0.825   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -7.786  -0.055   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -9.121  -0.825   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.455  -0.055   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -10.455   1.485   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -7.786  -3.135   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -9.121  -2.365   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -10.455  -3.135   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.455  -4.675   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -11.788  -5.445   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -13.122  -3.135   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -11.788  -2.365   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -11.788  -0.825   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -13.122  -0.055   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    8   30                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    2    7    9                                                  
CONECT    9    8   10   24                                                  
CONECT   10    1    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   24                                                  
CONECT   13   12   14   27                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   16   20   22   27                                             
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24    9   12   23   25                                             
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   13   21   26                                                  
CONECT   28   25                                                            
CONECT   29    5   30                                                       
CONECT   30    2   29                                                       
CONECT   31   18   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38   32   37   39                                                  
CONECT   39   38   40   45                                                  
CONECT   40   34   39   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   46                                                  
CONECT   43   42   44   52                                                  
CONECT   44   43                                                            
CONECT   45   39                                                            
CONECT   46   42   47                                                       
CONECT   47   46   48   51                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   51                                                            
CONECT   51   47   50   52                                                  
CONECT   52   43   51   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  120    0
END

COMPND    HMDB0034211
HETATM    1  C1  UNL     1      11.364   2.743  -0.377  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.530   1.507  -0.588  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.354   1.793  -1.476  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.344   0.699  -1.502  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.172  -0.014  -0.172  1.00  0.00           C  
HETATM    6  O1  UNL     1       9.388  -0.250   0.469  1.00  0.00           O  
HETATM    7  C6  UNL     1       9.955   1.006   0.742  1.00  0.00           C  
HETATM    8  O2  UNL     1       7.321   0.701   0.669  1.00  0.00           O  
HETATM    9  C7  UNL     1       6.605  -0.241   1.339  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.258   0.130   1.815  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.357  -1.055   1.443  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.319  -0.526   0.521  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.273   0.178   1.395  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.308   0.929   0.508  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.913   0.158  -0.716  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.503   0.371  -1.124  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.499  -0.324  -0.205  1.00  0.00           C  
HETATM   18  O3  UNL     1      -2.187   0.678   0.514  1.00  0.00           O  
HETATM   19  C16 UNL     1      -3.526   0.766   0.204  1.00  0.00           C  
HETATM   20  O4  UNL     1      -4.232   0.285   1.367  1.00  0.00           O  
HETATM   21  C17 UNL     1      -5.519  -0.106   0.951  1.00  0.00           C  
HETATM   22  C18 UNL     1      -6.141  -0.811   2.123  1.00  0.00           C  
HETATM   23  O5  UNL     1      -7.407  -1.231   1.786  1.00  0.00           O  
HETATM   24  C19 UNL     1      -6.286   1.070   0.440  1.00  0.00           C  
HETATM   25  O6  UNL     1      -7.055   0.770  -0.659  1.00  0.00           O  
HETATM   26  C20 UNL     1      -8.402   0.715  -0.469  1.00  0.00           C  
HETATM   27  O7  UNL     1      -8.945   1.919  -1.080  1.00  0.00           O  
HETATM   28  C21 UNL     1     -10.228   2.094  -0.544  1.00  0.00           C  
HETATM   29  C22 UNL     1     -10.804   3.341  -1.190  1.00  0.00           C  
HETATM   30  O8  UNL     1     -10.823   3.064  -2.577  1.00  0.00           O  
HETATM   31  C23 UNL     1     -11.165   0.965  -0.773  1.00  0.00           C  
HETATM   32  O9  UNL     1     -12.251   1.159   0.115  1.00  0.00           O  
HETATM   33  C24 UNL     1     -10.554  -0.375  -0.547  1.00  0.00           C  
HETATM   34  O10 UNL     1     -11.333  -1.383  -1.127  1.00  0.00           O  
HETATM   35  C25 UNL     1      -9.150  -0.378  -1.137  1.00  0.00           C  
HETATM   36  O11 UNL     1      -8.638  -1.642  -1.018  1.00  0.00           O  
HETATM   37  C26 UNL     1      -5.448   2.289   0.262  1.00  0.00           C  
HETATM   38  O12 UNL     1      -5.433   3.119   1.403  1.00  0.00           O  
HETATM   39  C27 UNL     1      -4.074   2.024  -0.284  1.00  0.00           C  
HETATM   40  O13 UNL     1      -4.174   1.976  -1.688  1.00  0.00           O  
HETATM   41  C28 UNL     1      -0.880  -1.263   0.754  1.00  0.00           C  
HETATM   42  C29 UNL     1       0.277  -2.080   0.211  1.00  0.00           C  
HETATM   43  C30 UNL     1       1.227  -1.322  -0.649  1.00  0.00           C  
HETATM   44  C31 UNL     1       0.987  -1.827  -2.091  1.00  0.00           C  
HETATM   45  C32 UNL     1       2.678  -1.532  -0.384  1.00  0.00           C  
HETATM   46  C33 UNL     1       3.048  -2.918   0.040  1.00  0.00           C  
HETATM   47  C34 UNL     1       4.553  -2.957  -0.151  1.00  0.00           C  
HETATM   48  O14 UNL     1       5.094  -3.648  -0.969  1.00  0.00           O  
HETATM   49  C35 UNL     1       5.308  -2.065   0.760  1.00  0.00           C  
HETATM   50  C36 UNL     1       5.837  -2.919   1.880  1.00  0.00           C  
HETATM   51  C37 UNL     1       6.214  -1.135   0.150  1.00  0.00           C  
HETATM   52  C38 UNL     1       7.495  -1.371  -0.437  1.00  0.00           C  
HETATM   53  C39 UNL     1       8.358  -2.471   0.053  1.00  0.00           C  
HETATM   54  H1  UNL     1      12.425   2.384  -0.228  1.00  0.00           H  
HETATM   55  H2  UNL     1      11.363   3.376  -1.270  1.00  0.00           H  
HETATM   56  H3  UNL     1      11.108   3.265   0.565  1.00  0.00           H  
HETATM   57  H4  UNL     1      11.087   0.663  -1.040  1.00  0.00           H  
HETATM   58  H5  UNL     1       9.736   1.943  -2.532  1.00  0.00           H  
HETATM   59  H6  UNL     1       8.902   2.759  -1.160  1.00  0.00           H  
HETATM   60  H7  UNL     1       7.347   1.173  -1.715  1.00  0.00           H  
HETATM   61  H8  UNL     1       8.490  -0.055  -2.282  1.00  0.00           H  
HETATM   62  H9  UNL     1       9.120   1.673   1.033  1.00  0.00           H  
HETATM   63  H10 UNL     1      10.762   0.950   1.503  1.00  0.00           H  
HETATM   64  H11 UNL     1       7.238  -0.767   2.053  1.00  0.00           H  
HETATM   65  H12 UNL     1       4.956   1.059   1.289  1.00  0.00           H  
HETATM   66  H13 UNL     1       5.229   0.356   2.900  1.00  0.00           H  
HETATM   67  H14 UNL     1       3.932  -1.474   2.351  1.00  0.00           H  
HETATM   68  H15 UNL     1       3.777   0.312  -0.058  1.00  0.00           H  
HETATM   69  H16 UNL     1       1.782  -0.515   2.080  1.00  0.00           H  
HETATM   70  H17 UNL     1       2.831   0.922   1.998  1.00  0.00           H  
HETATM   71  H18 UNL     1       0.445   1.250   1.102  1.00  0.00           H  
HETATM   72  H19 UNL     1       1.832   1.894   0.220  1.00  0.00           H  
HETATM   73  H20 UNL     1       1.541   0.558  -1.559  1.00  0.00           H  
HETATM   74  H21 UNL     1      -0.669  -0.023  -2.141  1.00  0.00           H  
HETATM   75  H22 UNL     1      -0.734   1.460  -1.133  1.00  0.00           H  
HETATM   76  H23 UNL     1      -2.279  -0.847  -0.804  1.00  0.00           H  
HETATM   77  H24 UNL     1      -3.748  -0.101  -0.499  1.00  0.00           H  
HETATM   78  H25 UNL     1      -5.376  -0.828   0.131  1.00  0.00           H  
HETATM   79  H26 UNL     1      -6.133  -0.167   3.040  1.00  0.00           H  
HETATM   80  H27 UNL     1      -5.570  -1.725   2.408  1.00  0.00           H  
HETATM   81  H28 UNL     1      -7.426  -2.200   1.599  1.00  0.00           H  
HETATM   82  H29 UNL     1      -7.034   1.287   1.270  1.00  0.00           H  
HETATM   83  H30 UNL     1      -8.733   0.796   0.611  1.00  0.00           H  
HETATM   84  H31 UNL     1     -10.164   2.297   0.567  1.00  0.00           H  
HETATM   85  H32 UNL     1     -10.188   4.247  -1.017  1.00  0.00           H  
HETATM   86  H33 UNL     1     -11.867   3.481  -0.890  1.00  0.00           H  
HETATM   87  H34 UNL     1     -10.765   3.881  -3.099  1.00  0.00           H  
HETATM   88  H35 UNL     1     -11.610   1.073  -1.793  1.00  0.00           H  
HETATM   89  H36 UNL     1     -12.280   2.050   0.498  1.00  0.00           H  
HETATM   90  H37 UNL     1     -10.440  -0.547   0.548  1.00  0.00           H  
HETATM   91  H38 UNL     1     -10.932  -1.590  -2.018  1.00  0.00           H  
HETATM   92  H39 UNL     1      -9.306  -0.156  -2.247  1.00  0.00           H  
HETATM   93  H40 UNL     1      -9.068  -2.116  -0.265  1.00  0.00           H  
HETATM   94  H41 UNL     1      -5.971   2.902  -0.542  1.00  0.00           H  
HETATM   95  H42 UNL     1      -6.001   2.682   2.089  1.00  0.00           H  
HETATM   96  H43 UNL     1      -3.405   2.919  -0.105  1.00  0.00           H  
HETATM   97  H44 UNL     1      -3.847   1.098  -2.006  1.00  0.00           H  
HETATM   98  H45 UNL     1      -0.576  -0.789   1.725  1.00  0.00           H  
HETATM   99  H46 UNL     1      -1.667  -2.007   1.081  1.00  0.00           H  
HETATM  100  H47 UNL     1      -0.228  -2.926  -0.359  1.00  0.00           H  
HETATM  101  H48 UNL     1       0.726  -2.600   1.080  1.00  0.00           H  
HETATM  102  H49 UNL     1       1.424  -1.125  -2.819  1.00  0.00           H  
HETATM  103  H50 UNL     1      -0.071  -1.946  -2.297  1.00  0.00           H  
HETATM  104  H51 UNL     1       1.510  -2.793  -2.256  1.00  0.00           H  
HETATM  105  H52 UNL     1       3.206  -1.403  -1.387  1.00  0.00           H  
HETATM  106  H53 UNL     1       2.903  -3.147   1.102  1.00  0.00           H  
HETATM  107  H54 UNL     1       2.654  -3.705  -0.611  1.00  0.00           H  
HETATM  108  H55 UNL     1       5.287  -2.756   2.840  1.00  0.00           H  
HETATM  109  H56 UNL     1       6.889  -2.785   2.118  1.00  0.00           H  
HETATM  110  H57 UNL     1       5.706  -4.019   1.673  1.00  0.00           H  
HETATM  111  H58 UNL     1       5.619  -0.445  -0.519  1.00  0.00           H  
HETATM  112  H59 UNL     1       7.391  -1.509  -1.561  1.00  0.00           H  
HETATM  113  H60 UNL     1       8.917  -2.225   0.994  1.00  0.00           H  
HETATM  114  H61 UNL     1       9.203  -2.575  -0.699  1.00  0.00           H  
HETATM  115  H62 UNL     1       7.876  -3.450   0.052  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3    7   57
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6    8   52
CONECT    6    7
CONECT    7   62   63
CONECT    8    9
CONECT    9   10   51   64
CONECT   10   11   65   66
CONECT   11   12   49   67
CONECT   12   13   45   68
CONECT   13   14   69   70
CONECT   14   15   71   72
CONECT   15   16   43   73
CONECT   16   17   74   75
CONECT   17   18   41   76
CONECT   18   19
CONECT   19   20   39   77
CONECT   20   21
CONECT   21   22   24   78
CONECT   22   23   79   80
CONECT   23   81
CONECT   24   25   37   82
CONECT   25   26
CONECT   26   27   35   83
CONECT   27   28
CONECT   28   29   31   84
CONECT   29   30   85   86
CONECT   30   87
CONECT   31   32   33   88
CONECT   32   89
CONECT   33   34   35   90
CONECT   34   91
CONECT   35   36   92
CONECT   36   93
CONECT   37   38   39   94
CONECT   38   95
CONECT   39   40   96
CONECT   40   97
CONECT   41   42   98   99
CONECT   42   43  100  101
CONECT   43   44   45
CONECT   44  102  103  104
CONECT   45   46  105
CONECT   46   47  106  107
CONECT   47   48   48   49
CONECT   49   50   51
CONECT   50  108  109  110
CONECT   51   52  111
CONECT   52   53  112
CONECT   53  113  114  115
END

HMDB0034211
     RDKit          3D
Agavoside B
115122  0  0  0  0  0  0  0  0999 V2000
   11.3641    2.7433   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5297    1.5073   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3544    1.7927   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3435    0.6990   -1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1715   -0.0136   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3881   -0.2499    0.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9549    1.0063    0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3208    0.7009    0.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6048   -0.2407    1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580    0.1300    1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571   -1.0546    1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191   -0.5259    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731    0.1780    1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    0.9286    0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131    0.1582   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5028    0.3709   -1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -0.3239   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1874    0.6779    0.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264    0.7662    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2324    0.2854    1.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186   -0.1058    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1415   -0.8108    2.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4074   -1.2312    1.7856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2860    1.0701    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0554    0.7700   -0.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4022    0.7153   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9452    1.9190   -1.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2282    2.0942   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8045    3.3408   -1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8229    3.0637   -2.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1649    0.9650   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2514    1.1593    0.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5537   -0.3753   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3326   -1.3829   -1.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1504   -0.3782   -1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6383   -1.6422   -1.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4482    2.2889    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4333    3.1191    1.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0741    2.0243   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743    1.9759   -1.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -1.2630    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770   -2.0799    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269   -1.3222   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873   -1.8271   -2.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779   -1.5322   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480   -2.9182    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531   -2.9575   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940   -3.6477   -0.9687 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3078   -2.0651    0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369   -2.9192    1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143   -1.1349    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4955   -1.3712   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582   -2.4707    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4246    2.3842   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3632    3.3760   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1081    3.2652    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0866    0.6625   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7361    1.9429   -2.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9015    2.7591   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3474    1.1728   -1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4902   -0.0548   -2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1197    1.6730    1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7616    0.9504    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2379   -0.7672    2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9559    1.0592    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292    0.3561    2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9319   -1.4742    2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7769    0.3122   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822   -0.5147    2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309    0.9219    1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    1.2497    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316    1.8941    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413    0.5576   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693   -0.0226   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336    1.4595   -1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790   -0.8468   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476   -0.1014   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3762   -0.8276    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1329   -0.1670    3.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5701   -1.7249    2.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4258   -2.1999    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0340    1.2867    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7331    0.7955    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1635    2.2971    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1884    4.2467   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8671    3.4805   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7652    3.8809   -3.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6102    1.0731   -1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2805    2.0503    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4397   -0.5468    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9322   -1.5903   -2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3065   -0.1565   -2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0681   -2.1165   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9708    2.9020   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0009    2.6823    2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4051    2.9188   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8470    1.0979   -2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   -0.7892    1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -2.0075    1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277   -2.9256   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259   -2.6001    1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236   -1.1251   -2.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710   -1.9458   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098   -2.7932   -2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -1.4034   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033   -3.1469    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537   -3.7052   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2871   -2.7557    2.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8892   -2.7847    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7057   -4.0190    1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185   -0.4447   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3914   -1.5086   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9173   -2.2245    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2030   -2.5748   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8759   -3.4499    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
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 24 37  1  0
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 49 50  1  0
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  7  2  1  0
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  1 54  1  0
  1 55  1  0
  1 56  1  0
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  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  7 62  1  0
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 46106  1  0
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 50108  1  0
 50109  1  0
 50110  1  0
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 52112  1  0
 53113  1  0
 53114  1  0
 53115  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Terreside b	MeSH
Neohecogenin-3-O-beta-D-glucopyranosyl-1-4-beta-D-galactopyranoside	MeSH
Neohecogenin-3-O-glucopyranosyl-1-4-galactopyranoside	MeSH
Agaveside b	HMDB

Chemical Formula

C₃₉H₆₂O₁₄

Average Molecular Weight

754.9012

Monoisotopic Molecular Weight

754.413956692

IUPAC Name

16'-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one

Traditional Name

CAS Registry Number

56857-66-0

SMILES

CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)28-24(53-39)12-23-21-6-5-19-11-20(8-9-37(19,3)22(21)13-27(42)38(23,28)4)49-35-33(47)31(45)34(26(15-41)51-35)52-36-32(46)30(44)29(43)25(14-40)50-36/h17-26,28-36,40-41,43-47H,5-16H2,1-4H3

InChI Key

YEKZYRCPUZIPAI-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Triterpenoid
Spirostane skeleton
12-oxosteroid
Oxosteroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0034211)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0034211)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034211)

Source

Endogenous

Endogenous (HMDB: HMDB0034211)

Plant

Plant (HMDB: HMDB0034211)

Animal

Animal (HMDB: HMDB0034211)

Exogenous

Food

Food (HMDB: HMDB0034211)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0034211)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034211)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034211)

Lipid metabolism pathway (HMDB: HMDB0034211)

Cellular process

Cell signaling (HMDB: HMDB0034211)

Biochemical process

Lipid transport (HMDB: HMDB0034211)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034211)

Molecular messenger

Signaling molecule (HMDB: HMDB0034211)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034211)

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	0.28 g/L	ALOGPS
logP	0.64	ALOGPS
logP	1.12	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	184.94 m³·mol⁻¹	ChemAxon
Polarizability	82.29 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	268.18	31661259
DarkChem	[M-H]-	253.096	31661259
DeepCCS	[M-2H]-	303.953	30932474
DeepCCS	[M+Na]+	278.477	30932474
AllCCS	[M+H]+	262.6	32859911
AllCCS	[M+H-H2O]+	262.5	32859911
AllCCS	[M+NH4]+	262.7	32859911
AllCCS	[M+Na]+	262.7	32859911
AllCCS	[M-H]-	241.6	32859911
AllCCS	[M+Na-2H]-	246.7	32859911
AllCCS	[M+HCOO]-	252.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.39 minutes	32390414
Predicted by Siyang on May 30, 2022	14.1511 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.19 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	122.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3486.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	149.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	212.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	243.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	521.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	611.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	282.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1063.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	613.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1739.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	396.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	432.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	263.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	228.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	55.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Agavoside B	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1	3773.0	Standard polar	33892256
Agavoside B	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1	5047.0	Standard non polar	33892256
Agavoside B	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1	5813.6	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 - Agavoside B GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside B GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside B GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside B GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside B GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside B GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside B GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside B GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside B GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside B GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside B GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside B GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside B GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside B GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside B GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside B GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside B GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside B GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside B 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 - Agavoside B 10V, Positive-QTOF	splash10-01ql-4000951500-65fabf5416c7a6c8fe54	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavoside B 20V, Positive-QTOF	splash10-003r-2122940000-fbcfff1910b53c06fd65	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavoside B 40V, Positive-QTOF	splash10-02u0-9302710000-a90b175a824f28e91249	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavoside B 10V, Negative-QTOF	splash10-0v09-5311641900-8eae251f8eb9341df07c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavoside B 20V, Negative-QTOF	splash10-004i-2403940200-64f9a264bbfe4c049e92	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavoside B 40V, Negative-QTOF	splash10-004i-7601910000-80536ce8266c3de99aea	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavoside B 10V, Positive-QTOF	splash10-0a4s-0500030900-6f0f3f1fe6d2ab92243d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavoside B 20V, Positive-QTOF	splash10-08gm-4901641500-e8743680db29f1ba29be	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavoside B 40V, Positive-QTOF	splash10-006w-9500421000-ebf3d4773ba4a836d57f	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavoside B 10V, Negative-QTOF	splash10-0udi-0000030900-d904470ae5d3835bbd81	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavoside B 20V, Negative-QTOF	splash10-0udi-6400133900-65f500987976ea8f6303	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavoside B 40V, Negative-QTOF	splash10-052f-9200251000-16d03953193e66d2a7dc	2021-09-25	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

FDB012513

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

73157316

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1841221

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 Agavoside B (HMDB0034211)

MOL for HMDB0034211 (Agavoside B)

3D MOL for HMDB0034211 (Agavoside B)

3D SDF for HMDB0034211 (Agavoside B)

3D-SDF for HMDB0034211 (Agavoside B)

PDB for HMDB0034211 (Agavoside B)

3D PDB for HMDB0034211 (Agavoside B)

SMILES for HMDB0034211 (Agavoside B)

INCHI for HMDB0034211 (Agavoside B)

Structure for HMDB0034211 (Agavoside B)

3D Structure for HMDB0034211 (Agavoside B)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra