Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:13:35 UTC

Update Date

2022-03-07 02:54:05 UTC

HMDB ID

HMDB0034391

Secondary Accession Numbers

HMDB34391

Metabolite Identification

Common Name

Agavoside A

Description

Agavoside A, also known as agaveside 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. Agavoside A is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241218242D          

 42 48  0  0  0  0            999 V2000
    3.5989    0.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655    2.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9221    2.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864    2.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    2.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    1.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403   -0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549   -0.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412   -0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412   -1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328   -1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742   -1.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -1.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742   -0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742    0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    1.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549    0.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342    1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107    0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286   -0.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342    1.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0156    1.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526    0.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282   -1.9044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4325   -1.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4325   -0.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573   -0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573    0.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8823    0.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573   -2.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573   -1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8617   -1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8823   -0.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5864   -0.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5864   -1.9278    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 42  1  0  0  0  0
 40 41  1  0  0  0  0
M  END

HMDB0034391
     RDKit          3D
Agavoside A
 94100  0  0  0  0  0  0  0  0999 V2000
   -9.7895    0.6610    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8144    1.7718   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0720    1.5740   -1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0218    0.5189   -1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3426    0.3908   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2308    0.4746    0.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7690    1.7558    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650    1.4006    0.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817    0.7696    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    1.2879    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1340   -0.0329    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015    0.2299   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    0.9917    0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364    1.2030    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    0.5496   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    0.7132   -0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575   -0.2864   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096    0.1435    0.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1757    0.1831    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969    1.4948    0.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9161    1.7093    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1240    2.1445   -0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4732    2.3541   -1.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8156    0.5523    0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8861   -0.3591   -0.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2007   -0.1295    2.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0442   -1.1923    2.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8884   -0.7284    1.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2268   -1.9320    0.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492   -1.6199   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255   -1.5766    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -0.8959   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -1.5302   -2.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -1.0077   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055   -1.4112   -1.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531   -1.2756   -1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051   -1.3475   -2.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831   -1.0554   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -2.4041    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449   -0.4089   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5597   -0.9412   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7839   -1.5709    1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2566   -0.1341    0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5562    1.0792    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2522    0.2472   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3139    2.7708   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8302    1.2635   -2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6434    2.5617   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3097    0.7014   -2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4873   -0.4787   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2202    2.0292    1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9698    2.4892    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3820    0.3941    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559    1.6952   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    1.9895    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868   -0.2728    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    0.9336   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079    0.4737    1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    1.9853    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217    2.3088    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461    0.9205    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339    1.0918   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067    0.8238   -2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    1.7283   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829   -0.4825   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742   -0.1432   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2688    2.5784    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7909    1.3265   -1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5878    3.0717   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9118    2.8158   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8474    0.8651    1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6559   -0.1634   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0703    0.5882    2.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6364   -2.0662    2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2933   -0.9241    2.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7201   -2.0014    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551   -2.3326   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230   -2.1140    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371   -1.1070    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396   -2.6168    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -1.1124   -2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777   -1.3981   -2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754   -2.6386   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730   -1.7839    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992   -2.3972   -2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521   -0.5959   -2.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299   -3.1194   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169   -2.3810    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9527   -2.8873    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    0.1164   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9122   -1.5821   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6244   -1.1097    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1654   -2.6224    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212   -1.5521    1.9254 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
  7  2  1  0
 40  9  1  0
 41  5  1  0
 38 11  1  0
 34 12  1  0
 32 15  1  0
 28 19  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  7 51  1  0
  7 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 19 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 24 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
 40 90  1  0
 41 91  1  0
 42 92  1  0
 42 93  1  0
 42 94  1  0
M  END


  Mrv0541 02241218242D          

 42 48  0  0  0  0            999 V2000
    3.5989    0.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655    2.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9221    2.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864    2.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    2.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    1.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403   -0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549   -0.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412   -0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412   -1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1328   -1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742   -1.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -1.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742   -0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742    0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    1.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549    0.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342    1.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107    0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286   -0.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342    1.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0156    1.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526    0.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282   -1.9044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4325   -1.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4325   -0.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573   -0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573    0.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8823    0.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573   -2.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573   -1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8617   -1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8823   -0.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5864   -0.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5864   -1.9278    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 42  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034391

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)12-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)8-9-31(18,3)21(20)13-25(35)32(22,26)4/h16-24,26-30,34,36-38H,5-15H2,1-4H3

> <INCHI_KEY>
NVCUAFIUMZCPGV-UHFFFAOYSA-N

> <FORMULA>
C33H52O9

> <MOLECULAR_WEIGHT>
592.7606

> <EXACT_MASS>
592.361133262

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
67.29705270290992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
2.894765928333333

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.20009577112403

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210576079649119

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083541525649

> <JCHEM_POLAR_SURFACE_AREA>
134.91000000000003

> <JCHEM_REFRACTIVITY>
152.52239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034391
     RDKit          3D
Agavoside A
 94100  0  0  0  0  0  0  0  0999 V2000
   -9.7895    0.6610    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8144    1.7718   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0720    1.5740   -1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0218    0.5189   -1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3426    0.3908   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2308    0.4746    0.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7690    1.7558    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650    1.4006    0.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817    0.7696    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    1.2879    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1340   -0.0329    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015    0.2299   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    0.9917    0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364    1.2030    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    0.5496   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    0.7132   -0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575   -0.2864   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096    0.1435    0.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1757    0.1831    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969    1.4948    0.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9161    1.7093    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1240    2.1445   -0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4732    2.3541   -1.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8156    0.5523    0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8861   -0.3591   -0.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2007   -0.1295    2.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0442   -1.1923    2.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8884   -0.7284    1.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2268   -1.9320    0.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492   -1.6199   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255   -1.5766    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -0.8959   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -1.5302   -2.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -1.0077   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055   -1.4112   -1.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531   -1.2756   -1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051   -1.3475   -2.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831   -1.0554   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -2.4041    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449   -0.4089   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5597   -0.9412   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7839   -1.5709    1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2566   -0.1341    0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5562    1.0792    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2522    0.2472   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3139    2.7708   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8302    1.2635   -2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6434    2.5617   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3097    0.7014   -2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4873   -0.4787   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2202    2.0292    1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9698    2.4892    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3820    0.3941    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559    1.6952   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    1.9895    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868   -0.2728    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    0.9336   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079    0.4737    1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    1.9853    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217    2.3088    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461    0.9205    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339    1.0918   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067    0.8238   -2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    1.7283   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829   -0.4825   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742   -0.1432   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2688    2.5784    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7909    1.3265   -1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5878    3.0717   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9118    2.8158   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8474    0.8651    1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6559   -0.1634   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0703    0.5882    2.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6364   -2.0662    2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2933   -0.9241    2.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7201   -2.0014    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551   -2.3326   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230   -2.1140    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371   -1.1070    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396   -2.6168    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -1.1124   -2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777   -1.3981   -2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754   -2.6386   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730   -1.7839    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992   -2.3972   -2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521   -0.5959   -2.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299   -3.1194   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169   -2.3810    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9527   -2.8873    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    0.1164   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9122   -1.5821   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6244   -1.1097    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1654   -2.6224    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212   -1.5521    1.9254 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
  7  2  1  0
 40  9  1  0
 41  5  1  0
 38 11  1  0
 34 12  1  0
 32 15  1  0
 28 19  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  7 51  1  0
  7 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 19 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 24 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
 40 90  1  0
 41 91  1  0
 42 92  1  0
 42 93  1  0
 42 94  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       6.718   0.851   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.718   2.392   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.538   3.922   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.776   4.838   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.188   4.225   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.428   5.139   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.754   4.317   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.241   2.856   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.348   1.601   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.265   0.363   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.369  -0.892   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.903  -0.433   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.570  -1.203   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.570  -2.749   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.248  -3.514   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.072  -2.751   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.423  -3.532   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.737  -2.772   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.737  -1.254   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.423  -0.494   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.072  -1.231   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.072   0.309   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.036   2.646   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.903   1.113   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.557   1.891   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.207   1.110   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.240  -0.435   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.557   3.413   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.362   2.692   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.125   1.778   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -5.093  -3.555   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.407  -2.795   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.407  -1.277   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.760  -0.494   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.760   1.023   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.114   1.804   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -7.760  -5.139   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.760  -3.576   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.075  -2.818   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.114  -1.277   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -10.428  -0.517   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -10.428  -3.598   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   42                                                  
CONECT   40   34   39   41                                                  
CONECT   41   40                                                            
CONECT   42   39                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

COMPND    HMDB0034391
HETATM    1  C1  UNL     1      -9.790   0.661   0.124  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.814   1.772  -0.174  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.072   1.574  -1.468  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.022   0.519  -1.416  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.343   0.391  -0.090  1.00  0.00           C  
HETATM    6  O1  UNL     1      -7.231   0.475   0.944  1.00  0.00           O  
HETATM    7  C6  UNL     1      -7.769   1.756   0.943  1.00  0.00           C  
HETATM    8  O2  UNL     1      -5.365   1.401   0.110  1.00  0.00           O  
HETATM    9  C7  UNL     1      -4.282   0.770   0.613  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.929   1.288   0.399  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.134  -0.033   0.517  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.801   0.230  -0.077  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.014   0.992   0.944  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.436   1.203   0.539  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.806   0.550  -0.757  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.253   0.713  -0.996  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.158  -0.286  -0.401  1.00  0.00           C  
HETATM   18  O3  UNL     1       4.810   0.143   0.768  1.00  0.00           O  
HETATM   19  C16 UNL     1       6.176   0.183   0.643  1.00  0.00           C  
HETATM   20  O4  UNL     1       6.597   1.495   0.820  1.00  0.00           O  
HETATM   21  C17 UNL     1       7.916   1.709   0.518  1.00  0.00           C  
HETATM   22  C18 UNL     1       8.124   2.145  -0.921  1.00  0.00           C  
HETATM   23  O5  UNL     1       9.473   2.354  -1.196  1.00  0.00           O  
HETATM   24  C19 UNL     1       8.816   0.552   0.862  1.00  0.00           C  
HETATM   25  O6  UNL     1       8.886  -0.359  -0.175  1.00  0.00           O  
HETATM   26  C20 UNL     1       8.201  -0.129   2.080  1.00  0.00           C  
HETATM   27  O7  UNL     1       9.044  -1.192   2.418  1.00  0.00           O  
HETATM   28  C21 UNL     1       6.888  -0.728   1.617  1.00  0.00           C  
HETATM   29  O8  UNL     1       7.227  -1.932   0.954  1.00  0.00           O  
HETATM   30  C22 UNL     1       3.549  -1.620  -0.092  1.00  0.00           C  
HETATM   31  C23 UNL     1       2.125  -1.577   0.323  1.00  0.00           C  
HETATM   32  C24 UNL     1       1.334  -0.896  -0.808  1.00  0.00           C  
HETATM   33  C25 UNL     1       1.821  -1.530  -2.083  1.00  0.00           C  
HETATM   34  C26 UNL     1      -0.128  -1.008  -0.576  1.00  0.00           C  
HETATM   35  C27 UNL     1      -0.906  -1.411  -1.837  1.00  0.00           C  
HETATM   36  C28 UNL     1      -2.353  -1.276  -1.588  1.00  0.00           C  
HETATM   37  O9  UNL     1      -3.105  -1.348  -2.545  1.00  0.00           O  
HETATM   38  C29 UNL     1      -2.983  -1.055  -0.248  1.00  0.00           C  
HETATM   39  C30 UNL     1      -2.959  -2.404   0.429  1.00  0.00           C  
HETATM   40  C31 UNL     1      -4.245  -0.409  -0.390  1.00  0.00           C  
HETATM   41  C32 UNL     1      -5.560  -0.941  -0.089  1.00  0.00           C  
HETATM   42  C33 UNL     1      -5.784  -1.571   1.229  1.00  0.00           C  
HETATM   43  H1  UNL     1      -9.257  -0.134   0.692  1.00  0.00           H  
HETATM   44  H2  UNL     1     -10.556   1.079   0.820  1.00  0.00           H  
HETATM   45  H3  UNL     1     -10.252   0.247  -0.793  1.00  0.00           H  
HETATM   46  H4  UNL     1      -9.314   2.771  -0.241  1.00  0.00           H  
HETATM   47  H5  UNL     1      -8.830   1.264  -2.231  1.00  0.00           H  
HETATM   48  H6  UNL     1      -7.643   2.562  -1.745  1.00  0.00           H  
HETATM   49  H7  UNL     1      -6.310   0.701  -2.246  1.00  0.00           H  
HETATM   50  H8  UNL     1      -7.487  -0.479  -1.645  1.00  0.00           H  
HETATM   51  H9  UNL     1      -8.220   2.029   1.922  1.00  0.00           H  
HETATM   52  H10 UNL     1      -6.970   2.489   0.661  1.00  0.00           H  
HETATM   53  H11 UNL     1      -4.382   0.394   1.645  1.00  0.00           H  
HETATM   54  H12 UNL     1      -2.756   1.695  -0.619  1.00  0.00           H  
HETATM   55  H13 UNL     1      -2.622   1.989   1.172  1.00  0.00           H  
HETATM   56  H14 UNL     1      -2.087  -0.273   1.598  1.00  0.00           H  
HETATM   57  H15 UNL     1      -0.945   0.934  -0.943  1.00  0.00           H  
HETATM   58  H16 UNL     1      -0.108   0.474   1.918  1.00  0.00           H  
HETATM   59  H17 UNL     1      -0.510   1.985   1.064  1.00  0.00           H  
HETATM   60  H18 UNL     1       1.622   2.309   0.403  1.00  0.00           H  
HETATM   61  H19 UNL     1       2.146   0.920   1.370  1.00  0.00           H  
HETATM   62  H20 UNL     1       1.234   1.092  -1.562  1.00  0.00           H  
HETATM   63  H21 UNL     1       3.407   0.824  -2.111  1.00  0.00           H  
HETATM   64  H22 UNL     1       3.550   1.728  -0.597  1.00  0.00           H  
HETATM   65  H23 UNL     1       4.983  -0.483  -1.138  1.00  0.00           H  
HETATM   66  H24 UNL     1       6.474  -0.143  -0.393  1.00  0.00           H  
HETATM   67  H25 UNL     1       8.269   2.578   1.145  1.00  0.00           H  
HETATM   68  H26 UNL     1       7.791   1.327  -1.621  1.00  0.00           H  
HETATM   69  H27 UNL     1       7.588   3.072  -1.145  1.00  0.00           H  
HETATM   70  H28 UNL     1       9.912   2.816  -0.414  1.00  0.00           H  
HETATM   71  H29 UNL     1       9.847   0.865   1.118  1.00  0.00           H  
HETATM   72  H30 UNL     1       9.656  -0.163  -0.763  1.00  0.00           H  
HETATM   73  H31 UNL     1       8.070   0.588   2.913  1.00  0.00           H  
HETATM   74  H32 UNL     1       8.636  -2.066   2.270  1.00  0.00           H  
HETATM   75  H33 UNL     1       6.293  -0.924   2.534  1.00  0.00           H  
HETATM   76  H34 UNL     1       6.720  -2.001   0.084  1.00  0.00           H  
HETATM   77  H35 UNL     1       3.655  -2.333  -0.944  1.00  0.00           H  
HETATM   78  H36 UNL     1       4.123  -2.114   0.747  1.00  0.00           H  
HETATM   79  H37 UNL     1       1.937  -1.107   1.292  1.00  0.00           H  
HETATM   80  H38 UNL     1       1.740  -2.617   0.351  1.00  0.00           H  
HETATM   81  H39 UNL     1       2.815  -1.112  -2.342  1.00  0.00           H  
HETATM   82  H40 UNL     1       1.178  -1.398  -2.948  1.00  0.00           H  
HETATM   83  H41 UNL     1       1.875  -2.639  -1.889  1.00  0.00           H  
HETATM   84  H42 UNL     1      -0.273  -1.784   0.232  1.00  0.00           H  
HETATM   85  H43 UNL     1      -0.599  -2.397  -2.207  1.00  0.00           H  
HETATM   86  H44 UNL     1      -0.652  -0.596  -2.579  1.00  0.00           H  
HETATM   87  H45 UNL     1      -2.230  -3.119  -0.053  1.00  0.00           H  
HETATM   88  H46 UNL     1      -2.717  -2.381   1.488  1.00  0.00           H  
HETATM   89  H47 UNL     1      -3.953  -2.887   0.193  1.00  0.00           H  
HETATM   90  H48 UNL     1      -4.306   0.116  -1.391  1.00  0.00           H  
HETATM   91  H49 UNL     1      -5.912  -1.582  -0.951  1.00  0.00           H  
HETATM   92  H50 UNL     1      -6.624  -1.110   1.831  1.00  0.00           H  
HETATM   93  H51 UNL     1      -6.165  -2.622   1.058  1.00  0.00           H  
HETATM   94  H52 UNL     1      -4.921  -1.552   1.925  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    7   46
CONECT    3    4   47   48
CONECT    4    5   49   50
CONECT    5    6    8   41
CONECT    6    7
CONECT    7   51   52
CONECT    8    9
CONECT    9   10   40   53
CONECT   10   11   54   55
CONECT   11   12   38   56
CONECT   12   13   34   57
CONECT   13   14   58   59
CONECT   14   15   60   61
CONECT   15   16   32   62
CONECT   16   17   63   64
CONECT   17   18   30   65
CONECT   18   19
CONECT   19   20   28   66
CONECT   20   21
CONECT   21   22   24   67
CONECT   22   23   68   69
CONECT   23   70
CONECT   24   25   26   71
CONECT   25   72
CONECT   26   27   28   73
CONECT   27   74
CONECT   28   29   75
CONECT   29   76
CONECT   30   31   77   78
CONECT   31   32   79   80
CONECT   32   33   34
CONECT   33   81   82   83
CONECT   34   35   84
CONECT   35   36   85   86
CONECT   36   37   37   38
CONECT   38   39   40
CONECT   39   87   88   89
CONECT   40   41   90
CONECT   41   42   91
CONECT   42   92   93   94
END

HMDB0034391
     RDKit          3D
Agavoside A
 94100  0  0  0  0  0  0  0  0999 V2000
   -9.7895    0.6610    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8144    1.7718   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0720    1.5740   -1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0218    0.5189   -1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3426    0.3908   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2308    0.4746    0.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7690    1.7558    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650    1.4006    0.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817    0.7696    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    1.2879    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1340   -0.0329    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015    0.2299   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    0.9917    0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364    1.2030    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    0.5496   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    0.7132   -0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575   -0.2864   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096    0.1435    0.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1757    0.1831    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969    1.4948    0.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9161    1.7093    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1240    2.1445   -0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4732    2.3541   -1.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8156    0.5523    0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8861   -0.3591   -0.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2007   -0.1295    2.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0442   -1.1923    2.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8884   -0.7284    1.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2268   -1.9320    0.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492   -1.6199   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255   -1.5766    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -0.8959   -0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -1.5302   -2.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -1.0077   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055   -1.4112   -1.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531   -1.2756   -1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051   -1.3475   -2.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831   -1.0554   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -2.4041    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449   -0.4089   -0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5597   -0.9412   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7839   -1.5709    1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2566   -0.1341    0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5562    1.0792    0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2522    0.2472   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3139    2.7708   -0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8302    1.2635   -2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6434    2.5617   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3097    0.7014   -2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4873   -0.4787   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2202    2.0292    1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9698    2.4892    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3820    0.3941    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559    1.6952   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    1.9895    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868   -0.2728    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    0.9336   -0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079    0.4737    1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    1.9853    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6217    2.3088    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461    0.9205    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339    1.0918   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067    0.8238   -2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    1.7283   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829   -0.4825   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742   -0.1432   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2688    2.5784    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7909    1.3265   -1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5878    3.0717   -1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9118    2.8158   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8474    0.8651    1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6559   -0.1634   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0703    0.5882    2.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6364   -2.0662    2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2933   -0.9241    2.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7201   -2.0014    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551   -2.3326   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230   -2.1140    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371   -1.1070    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396   -2.6168    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -1.1124   -2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777   -1.3981   -2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754   -2.6386   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730   -1.7839    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5992   -2.3972   -2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521   -0.5959   -2.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299   -3.1194   -0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169   -2.3810    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9527   -2.8873    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056    0.1164   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9122   -1.5821   -0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6244   -1.1097    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1654   -2.6224    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212   -1.5521    1.9254 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
  7  2  1  0
 40  9  1  0
 41  5  1  0
 38 11  1  0
 34 12  1  0
 32 15  1  0
 28 19  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  7 51  1  0
  7 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 19 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 24 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
 40 90  1  0
 41 91  1  0
 42 92  1  0
 42 93  1  0
 42 94  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Agaveside a	HMDB
Agavosid a	HMDB

Chemical Formula

C₃₃H₅₂O₉

Average Molecular Weight

592.7606

Monoisotopic Molecular Weight

592.361133262

IUPAC Name

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

Traditional Name

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

CAS Registry Number

56857-65-9

SMILES

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

InChI Identifier

InChI=1S/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)12-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)8-9-31(18,3)21(20)13-25(35)32(22,26)4/h16-24,26-30,34,36-38H,5-15H2,1-4H3

InChI Key

NVCUAFIUMZCPGV-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
Glycosyl compound
O-glycosyl compound
Ketal
Monosaccharide
Oxane
Tetrahydrofuran
Secondary alcohol
Ketone
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Primary alcohol
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034391)

Biofluid or Excreta

Urine (HMDB: HMDB0034391)

Tissue substructure

Hepatic tissue (HMDB: HMDB0034391)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034391)

Source

Endogenous

Endogenous (HMDB: HMDB0034391)

Plant

Plant (HMDB: HMDB0034391)

Animal

Animal (HMDB: HMDB0034391)

Exogenous

Food

Food (HMDB: HMDB0034391)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034391)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034391)

Cellular process

Cell signaling (HMDB: HMDB0034391)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034391)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034391)

Nutrient

Nutrient (HMDB: HMDB0034391)

Molecular messenger

Signaling molecule (HMDB: HMDB0034391)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034391)

Emulsifier (HMDB: HMDB0034391)

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	0.027 g/L	ALOGPS
logP	1.98	ALOGPS
logP	2.89	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.91 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	152.52 m³·mol⁻¹	ChemAxon
Polarizability	67.3 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	235.727	31661259
DarkChem	[M-H]-	226.45	31661259
DeepCCS	[M-2H]-	271.999	30932474
DeepCCS	[M+Na]+	247.988	30932474
AllCCS	[M+H]+	239.1	32859911
AllCCS	[M+H-H2O]+	238.2	32859911
AllCCS	[M+NH4]+	239.9	32859911
AllCCS	[M+Na]+	240.2	32859911
AllCCS	[M-H]-	222.1	32859911
AllCCS	[M+Na-2H]-	225.6	32859911
AllCCS	[M+HCOO]-	229.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Agavoside A	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1	3234.9	Standard polar	33892256
Agavoside A	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1	4200.7	Standard non polar	33892256
Agavoside A	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1	4739.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Agavoside A,1TMS,isomer #1	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)CCC5(C)C4CC(=O)C3(C)C1C2C	4657.6	Semi standard non polar	33892256
Agavoside A,1TMS,isomer #2	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)CCC5(C)C4CC(=O)C3(C)C1C2C	4645.8	Semi standard non polar	33892256
Agavoside A,1TMS,isomer #3	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)CCC5(C)C4CC(=O)C3(C)C1C2C	4626.0	Semi standard non polar	33892256
Agavoside A,1TMS,isomer #4	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)CCC5(C)C4CC(=O)C3(C)C1C2C	4627.1	Semi standard non polar	33892256
Agavoside A,1TMS,isomer #5	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4C=C(O[Si](C)(C)C)C3(C)C1C2C	4583.2	Semi standard non polar	33892256
Agavoside A,2TMS,isomer #1	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)CCC5(C)C4CC(=O)C3(C)C1C2C	4565.3	Semi standard non polar	33892256
Agavoside A,2TMS,isomer #10	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)CCC5(C)C4C=C(O[Si](C)(C)C)C3(C)C1C2C	4474.0	Semi standard non polar	33892256
Agavoside A,2TMS,isomer #2	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)CCC5(C)C4CC(=O)C3(C)C1C2C	4537.3	Semi standard non polar	33892256
Agavoside A,2TMS,isomer #3	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)CCC5(C)C4CC(=O)C3(C)C1C2C	4555.0	Semi standard non polar	33892256
Agavoside A,2TMS,isomer #4	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)CCC5(C)C4C=C(O[Si](C)(C)C)C3(C)C1C2C	4495.5	Semi standard non polar	33892256
Agavoside A,2TMS,isomer #5	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)CCC5(C)C4CC(=O)C3(C)C1C2C	4522.4	Semi standard non polar	33892256
Agavoside A,2TMS,isomer #6	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)CCC5(C)C4CC(=O)C3(C)C1C2C	4539.0	Semi standard non polar	33892256
Agavoside A,2TMS,isomer #7	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)CCC5(C)C4C=C(O[Si](C)(C)C)C3(C)C1C2C	4488.7	Semi standard non polar	33892256
Agavoside A,2TMS,isomer #8	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CCC5(C)C4CC(=O)C3(C)C1C2C	4528.8	Semi standard non polar	33892256
Agavoside A,2TMS,isomer #9	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)CCC5(C)C4C=C(O[Si](C)(C)C)C3(C)C1C2C	4443.2	Semi standard non polar	33892256
Agavoside A,3TMS,isomer #1	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)CCC5(C)C4CC(=O)C3(C)C1C2C	4435.9	Semi standard non polar	33892256
Agavoside A,3TMS,isomer #10	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CCC5(C)C4C=C(O[Si](C)(C)C)C3(C)C1C2C	4323.7	Semi standard non polar	33892256
Agavoside A,3TMS,isomer #2	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)CCC5(C)C4CC(=O)C3(C)C1C2C	4426.8	Semi standard non polar	33892256
Agavoside A,3TMS,isomer #3	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)CCC5(C)C4C=C(O[Si](C)(C)C)C3(C)C1C2C	4377.1	Semi standard non polar	33892256
Agavoside A,3TMS,isomer #4	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CCC5(C)C4CC(=O)C3(C)C1C2C	4420.8	Semi standard non polar	33892256
Agavoside A,3TMS,isomer #5	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)CCC5(C)C4C=C(O[Si](C)(C)C)C3(C)C1C2C	4335.4	Semi standard non polar	33892256
Agavoside A,3TMS,isomer #6	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)CCC5(C)C4C=C(O[Si](C)(C)C)C3(C)C1C2C	4365.4	Semi standard non polar	33892256
Agavoside A,3TMS,isomer #7	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CCC5(C)C4CC(=O)C3(C)C1C2C	4421.2	Semi standard non polar	33892256
Agavoside A,3TMS,isomer #8	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)CCC5(C)C4C=C(O[Si](C)(C)C)C3(C)C1C2C	4312.6	Semi standard non polar	33892256
Agavoside A,3TMS,isomer #9	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)CCC5(C)C4C=C(O[Si](C)(C)C)C3(C)C1C2C	4335.7	Semi standard non polar	33892256
Agavoside A,4TMS,isomer #1	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CCC5(C)C4CC(=O)C3(C)C1C2C	4307.3	Semi standard non polar	33892256
Agavoside A,4TMS,isomer #2	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)CCC5(C)C4C=C(O[Si](C)(C)C)C3(C)C1C2C	4235.8	Semi standard non polar	33892256
Agavoside A,4TMS,isomer #3	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)CCC5(C)C4C=C(O[Si](C)(C)C)C3(C)C1C2C	4232.4	Semi standard non polar	33892256
Agavoside A,4TMS,isomer #4	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CCC5(C)C4C=C(O[Si](C)(C)C)C3(C)C1C2C	4230.2	Semi standard non polar	33892256
Agavoside A,4TMS,isomer #5	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)CCC5(C)C4C=C(O[Si](C)(C)C)C3(C)C1C2C	4220.8	Semi standard non polar	33892256
Agavoside A,1TBDMS,isomer #1	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)CCC5(C)C4CC(=O)C3(C)C1C2C	4881.8	Semi standard non polar	33892256
Agavoside A,1TBDMS,isomer #2	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)CCC5(C)C4CC(=O)C3(C)C1C2C	4866.3	Semi standard non polar	33892256
Agavoside A,1TBDMS,isomer #3	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)CCC5(C)C4CC(=O)C3(C)C1C2C	4840.9	Semi standard non polar	33892256
Agavoside A,1TBDMS,isomer #4	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)CCC5(C)C4CC(=O)C3(C)C1C2C	4845.4	Semi standard non polar	33892256
Agavoside A,1TBDMS,isomer #5	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4C=C(O[Si](C)(C)C(C)(C)C)C3(C)C1C2C	4800.6	Semi standard non polar	33892256
Agavoside A,2TBDMS,isomer #1	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)CCC5(C)C4CC(=O)C3(C)C1C2C	4998.1	Semi standard non polar	33892256
Agavoside A,2TBDMS,isomer #10	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)CCC5(C)C4C=C(O[Si](C)(C)C(C)(C)C)C3(C)C1C2C	4885.6	Semi standard non polar	33892256
Agavoside A,2TBDMS,isomer #2	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)CCC5(C)C4CC(=O)C3(C)C1C2C	4986.5	Semi standard non polar	33892256
Agavoside A,2TBDMS,isomer #3	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)CCC5(C)C4CC(=O)C3(C)C1C2C	4994.5	Semi standard non polar	33892256
Agavoside A,2TBDMS,isomer #4	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)CCC5(C)C4C=C(O[Si](C)(C)C(C)(C)C)C3(C)C1C2C	4909.4	Semi standard non polar	33892256
Agavoside A,2TBDMS,isomer #5	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)CCC5(C)C4CC(=O)C3(C)C1C2C	4949.6	Semi standard non polar	33892256
Agavoside A,2TBDMS,isomer #6	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)CCC5(C)C4CC(=O)C3(C)C1C2C	4962.0	Semi standard non polar	33892256
Agavoside A,2TBDMS,isomer #7	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)CCC5(C)C4C=C(O[Si](C)(C)C(C)(C)C)C3(C)C1C2C	4903.0	Semi standard non polar	33892256
Agavoside A,2TBDMS,isomer #8	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)CCC5(C)C4CC(=O)C3(C)C1C2C	4961.7	Semi standard non polar	33892256
Agavoside A,2TBDMS,isomer #9	CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)CCC5(C)C4C=C(O[Si](C)(C)C(C)(C)C)C3(C)C1C2C	4855.3	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 A GC-MS (Non-derivatized) - 70eV, Positive	splash10-08mi-8713290000-d403f3301c3d6e0c5a20	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside A GC-MS (1 TMS) - 70eV, Positive	splash10-01vk-6633129000-b774c60859f2e59e0bc7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside A GC-MS ("Agavoside A,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside A GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside A GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside A GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside A GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside A GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside A GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside A GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside A GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside A GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside A GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside A GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside A GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside A GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside A GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside A GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside A GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside A GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Agavoside A GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-15	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 A 10V, Positive-QTOF	splash10-02cu-3000940000-0bfe504f4a1615c30d5e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavoside A 20V, Positive-QTOF	splash10-02ar-4354910000-1144874c1f25e42e1ae2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavoside A 40V, Positive-QTOF	splash10-014i-9314200000-3ec008f4920e9a3a463c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavoside A 10V, Negative-QTOF	splash10-00mo-6200890000-0c9696d5936fe7cc760e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavoside A 20V, Negative-QTOF	splash10-004i-3204930000-aef57da3811fe75a4924	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavoside A 40V, Negative-QTOF	splash10-0690-9105500000-1b177dff0fa2497db163	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavoside A 10V, Negative-QTOF	splash10-0006-0000090000-028b4f6c6f6948b5d00e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavoside A 20V, Negative-QTOF	splash10-002f-6100590000-e32eb99a4ec8981c1feb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavoside A 40V, Negative-QTOF	splash10-0a4i-9200330000-8f8eea8789be3ef15b82	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavoside A 10V, Positive-QTOF	splash10-0006-0000190000-e7ef7e014ba1eee858fb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavoside A 20V, Positive-QTOF	splash10-03gl-0201940000-836370abbcf6a2500dd5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Agavoside A 40V, Positive-QTOF	splash10-0006-2010910000-e9f8bc753bd1ef984cb6	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

FDB012777

KNApSAcK ID

C00003562

Chemspider ID

3680898

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4483033

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Agavoside A (HMDB0034391)

MOL for HMDB0034391 (Agavoside A)

3D MOL for HMDB0034391 (Agavoside A)

3D SDF for HMDB0034391 (Agavoside A)

3D-SDF for HMDB0034391 (Agavoside A)

PDB for HMDB0034391 (Agavoside A)

3D PDB for HMDB0034391 (Agavoside A)

SMILES for HMDB0034391 (Agavoside A)

INCHI for HMDB0034391 (Agavoside A)

Structure for HMDB0034391 (Agavoside A)

3D Structure for HMDB0034391 (Agavoside A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra