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

2012-09-12 00:46:43 UTC

Update Date

2022-03-07 02:56:10 UTC

HMDB ID

HMDB0039352

Secondary Accession Numbers

HMDB39352

Metabolite Identification

Common Name

Azukisaponin III

Description

Azukisaponin III belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position. Azukisaponin III has been detected, but not quantified in, adzuki beans (Vigna angularis) and pulses. This could make azukisaponin III a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Azukisaponin III.

Structure

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


  Mrv1572001071617142D          

 57 63  0  0  0  0            999 V2000
    4.2692   -0.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418   -0.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559    1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9980   -0.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130    0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842   -0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433   -0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722   -1.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010   -1.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009   -1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298   -1.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298   -1.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3008   -0.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131    0.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855    0.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580    1.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579    2.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    3.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353   -2.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721   -1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -2.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692   -3.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553   -1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552   -2.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0841   -1.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8129   -1.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707    0.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5982    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559    1.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    2.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565    3.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471    2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316    2.5138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -2.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0559   -1.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431    0.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -0.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129    0.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142    0.9653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855    1.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840    2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565    3.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709    2.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544   -1.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3 31  1  0  0  0  0
  3 36  1  0  0  0  0
  3 57  1  0  0  0  0
  4  5  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 37  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 33  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 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 49  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 48  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  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
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  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
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

HMDB0039352
     RDKit          3D
Azukisaponin III
123129  0  0  0  0  0  0  0  0999 V2000
    8.9653   -1.5549    1.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4574   -0.6222    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0587    0.6792    1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3347    1.6840    1.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4307    0.8807    1.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8680   -1.2675   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6775   -1.6050   -1.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8601   -0.3245   -1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8596    0.6479   -2.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8182   -0.6473   -2.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655    0.2056   -2.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714    0.7642   -1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453    2.1750   -1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645   -0.1494   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901   -1.1346    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233   -1.3621   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154    0.0000   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693    0.0024    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198   -0.7583    1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699   -0.7615   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623   -0.7817    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    0.5719    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517    0.3193    1.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362    0.4465    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0578    1.3780    1.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8581    1.0894    2.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1720    0.9439    3.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8424    0.6838    4.9963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105    1.0972    4.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7100   -0.1641    2.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4783   -0.4155    3.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6599   -1.2700    2.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3632   -2.4545    2.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413   -0.8711    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1554   -0.6872    0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1431   -1.5498   -1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2550   -2.3843   -0.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4019   -1.8945   -1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5752   -2.4074   -0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6018   -3.7992   -0.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5259   -0.4079   -1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6643   -0.1108   -2.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3392    0.2681   -2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6136    0.9551   -3.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2599   -0.7945   -2.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5352   -1.6517   -3.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983    1.6412    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    2.9076    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924    2.0941    2.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449    3.1014    2.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409    1.3904    0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    2.3039    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    2.3408   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882    0.9504   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881    0.8498   -2.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316    0.0674   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705   -0.6598    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7787   -2.6087    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258   -1.2627    2.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0658   -1.4308    2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8402    1.1768    2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3894   -2.2596   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6161   -0.6311   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0893   -2.3852   -0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0771   -2.0000   -2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3998    1.1417   -3.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785    1.4981   -1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7674    0.1605   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134   -0.5763   -3.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5572   -1.7529   -2.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760    1.0145   -3.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -0.4704   -3.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696    2.2753   -2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1780    2.5182   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882    2.8873   -1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337   -1.8432    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680   -1.9255   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -1.9658    0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812    0.4307    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386   -1.8597    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961   -0.7215    2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443   -0.4926    2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1366   -1.7902   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -0.2001   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014   -1.4179    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941   -1.3286   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201    0.8303   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429    0.7780   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5737    1.9489    2.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047    0.4899    4.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2894   -0.0542    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5677   -1.4032    3.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071   -1.2893    3.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857   -3.1359    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035   -1.6823    0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2615   -2.2169   -1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5981   -2.3121   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5096   -2.0296    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5432   -2.0849   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8889   -4.1160   -1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7247   -0.0504   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3042    0.4383   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9089    0.9860   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8178    1.8967   -3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3288   -0.2447   -2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3603   -1.1700   -4.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978    3.8164    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298    2.9119   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476    2.8892    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574    2.6811    2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    1.3127    3.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685    3.3209    3.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    1.5900   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8466    2.1253    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332    3.3901    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372    3.0229   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865    2.7445    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -0.1761   -2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689    1.5947   -2.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    1.2227   -3.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6085    1.1358   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6960   -1.7266    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6709   -0.1446    1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 22 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 47 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57  2  1  0
 56  8  1  0
 54 12  1  0
 54 17  1  0
 51 18  1  0
 34 24  1  0
 45 36  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  0
  7 65  1  0
  9 66  1  0
  9 67  1  0
  9 68  1  0
 10 69  1  0
 10 70  1  0
 11 71  1  0
 11 72  1  0
 13 73  1  0
 13 74  1  0
 13 75  1  0
 15 76  1  0
 16 77  1  0
 16 78  1  0
 17 79  1  0
 19 80  1  0
 19 81  1  0
 19 82  1  0
 20 83  1  0
 20 84  1  0
 21 85  1  0
 21 86  1  0
 22 87  1  0
 24 88  1  0
 26 89  1  0
 29 90  1  0
 30 91  1  0
 31 92  1  0
 32 93  1  0
 33 94  1  0
 34 95  1  0
 36 96  1  0
 38 97  1  0
 39 98  1  0
 39 99  1  0
 40100  1  0
 41101  1  0
 42102  1  0
 43103  1  0
 44104  1  0
 45105  1  0
 46106  1  0
 48107  1  0
 48108  1  0
 48109  1  0
 49110  1  0
 49111  1  0
 50112  1  0
 51113  1  0
 52114  1  0
 52115  1  0
 53116  1  0
 53117  1  0
 55118  1  0
 55119  1  0
 55120  1  0
 56121  1  0
 57122  1  0
 57123  1  0
M  END


  Mrv1572001071617142D          

 57 63  0  0  0  0            999 V2000
    4.2692   -0.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418   -0.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559    1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9980   -0.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130    0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842   -0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433   -0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722   -1.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010   -1.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009   -1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298   -1.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298   -1.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3008   -0.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131    0.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855    0.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580    1.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579    2.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    3.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4353   -2.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721   -1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -2.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692   -3.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553   -1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552   -2.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0841   -1.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8129   -1.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707    0.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5982    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559    1.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    2.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565    3.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471    2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316    2.5138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -2.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0559   -1.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431    0.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -0.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129    0.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142    0.9653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855    1.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840    2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565    3.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709    2.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544   -1.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3 31  1  0  0  0  0
  3 36  1  0  0  0  0
  3 57  1  0  0  0  0
  4  5  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 37  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 33  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 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 49  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 48  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  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
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  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
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039352

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC(C)(CC1C1=CCC3C4(C)CCC(OC5OC(C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H66O15/c1-37-13-14-38(2,36(52)53)17-21(37)20-7-8-24-39(3)11-10-25(40(4,19-44)23(39)9-12-42(24,6)41(20,5)16-15-37)55-35-32(29(48)28(47)31(56-35)33(50)51)57-34-30(49)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53)

> <INCHI_KEY>
FXYSHYMHTAACSV-UHFFFAOYSA-N

> <FORMULA>
C42H66O15

> <MOLECULAR_WEIGHT>
810.975

> <EXACT_MASS>
810.440171425

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
86.65683745408616

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.092665523333331

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.639097901429497

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.340259240783751

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536775

> <JCHEM_POLAR_SURFACE_AREA>
253.12999999999994

> <JCHEM_REFRACTIVITY>
200.09320000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039352
     RDKit          3D
Azukisaponin III
123129  0  0  0  0  0  0  0  0999 V2000
    8.9653   -1.5549    1.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4574   -0.6222    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0587    0.6792    1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3347    1.6840    1.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4307    0.8807    1.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8680   -1.2675   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6775   -1.6050   -1.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8601   -0.3245   -1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8596    0.6479   -2.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8182   -0.6473   -2.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655    0.2056   -2.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714    0.7642   -1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453    2.1750   -1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645   -0.1494   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901   -1.1346    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233   -1.3621   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154    0.0000   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693    0.0024    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198   -0.7583    1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699   -0.7615   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623   -0.7817    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    0.5719    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517    0.3193    1.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362    0.4465    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0578    1.3780    1.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8581    1.0894    2.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1720    0.9439    3.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8424    0.6838    4.9963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105    1.0972    4.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7100   -0.1641    2.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4783   -0.4155    3.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6599   -1.2700    2.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3632   -2.4545    2.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413   -0.8711    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1554   -0.6872    0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1431   -1.5498   -1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2550   -2.3843   -0.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4019   -1.8945   -1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5752   -2.4074   -0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6018   -3.7992   -0.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5259   -0.4079   -1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6643   -0.1108   -2.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3392    0.2681   -2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6136    0.9551   -3.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2599   -0.7945   -2.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5352   -1.6517   -3.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983    1.6412    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    2.9076    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924    2.0941    2.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449    3.1014    2.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409    1.3904    0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    2.3039    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    2.3408   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882    0.9504   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881    0.8498   -2.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316    0.0674   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705   -0.6598    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7787   -2.6087    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258   -1.2627    2.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0658   -1.4308    2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8402    1.1768    2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3894   -2.2596   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6161   -0.6311   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0893   -2.3852   -0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0771   -2.0000   -2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3998    1.1417   -3.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785    1.4981   -1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7674    0.1605   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134   -0.5763   -3.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5572   -1.7529   -2.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760    1.0145   -3.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -0.4704   -3.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696    2.2753   -2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1780    2.5182   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882    2.8873   -1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337   -1.8432    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680   -1.9255   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -1.9658    0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812    0.4307    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386   -1.8597    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961   -0.7215    2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443   -0.4926    2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1366   -1.7902   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -0.2001   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014   -1.4179    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941   -1.3286   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201    0.8303   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429    0.7780   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5737    1.9489    2.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047    0.4899    4.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2894   -0.0542    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5677   -1.4032    3.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071   -1.2893    3.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857   -3.1359    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035   -1.6823    0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2615   -2.2169   -1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5981   -2.3121   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5096   -2.0296    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5432   -2.0849   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8889   -4.1160   -1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7247   -0.0504   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3042    0.4383   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9089    0.9860   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8178    1.8967   -3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3288   -0.2447   -2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3603   -1.1700   -4.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978    3.8164    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298    2.9119   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476    2.8892    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574    2.6811    2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    1.3127    3.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685    3.3209    3.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    1.5900   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8466    2.1253    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332    3.3901    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372    3.0229   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865    2.7445    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -0.1761   -2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689    1.5947   -2.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    1.2227   -3.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6085    1.1358   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6960   -1.7266    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6709   -0.1446    1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 22 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 47 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57  2  1  0
 56  8  1  0
 54 12  1  0
 54 17  1  0
 51 18  1  0
 34 24  1  0
 45 36  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  0
  7 65  1  0
  9 66  1  0
  9 67  1  0
  9 68  1  0
 10 69  1  0
 10 70  1  0
 11 71  1  0
 11 72  1  0
 13 73  1  0
 13 74  1  0
 13 75  1  0
 15 76  1  0
 16 77  1  0
 16 78  1  0
 17 79  1  0
 19 80  1  0
 19 81  1  0
 19 82  1  0
 20 83  1  0
 20 84  1  0
 21 85  1  0
 21 86  1  0
 22 87  1  0
 24 88  1  0
 26 89  1  0
 29 90  1  0
 30 91  1  0
 31 92  1  0
 32 93  1  0
 33 94  1  0
 34 95  1  0
 36 96  1  0
 38 97  1  0
 39 98  1  0
 39 99  1  0
 40100  1  0
 41101  1  0
 42102  1  0
 43103  1  0
 44104  1  0
 45105  1  0
 46106  1  0
 48107  1  0
 48108  1  0
 48109  1  0
 49110  1  0
 49111  1  0
 50112  1  0
 51113  1  0
 52114  1  0
 52115  1  0
 53116  1  0
 53117  1  0
 55118  1  0
 55119  1  0
 55120  1  0
 56121  1  0
 57122  1  0
 57123  1  0
M  END

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0       7.969  -0.927   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.611  -1.651   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.305  -0.834   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.438   2.877   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.384   1.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.023   0.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.330  -0.203   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.331   0.077   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.277  -1.461   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.029  -0.647   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.387  -1.368   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.441  -2.906   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.802  -3.630   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.108  -2.816   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.469  -3.537   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.776  -2.721   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.719  -1.183   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.028  -0.367   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.024   0.893   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.280   1.707   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.228   3.247   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.535   4.064   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.478   5.604   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.813  -4.939   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.135  -3.725   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.167  -4.870   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.689  -6.333   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.223  -3.003   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.530  -3.820   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.890  -3.096   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.944  -1.556   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.251  -2.372   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.638  -0.737   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.691   0.801   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.052   1.522   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.359   0.708   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.717   1.432   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.770   2.970   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.131   3.691   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.160   4.836   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.759   6.333   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.181   4.905   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.659   4.692   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -8.187  -4.985   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -8.133  -3.445   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.438  -2.631   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -5.307   1.078   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.359  -0.462   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.054  -1.276   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.694  -0.552   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.637   0.985   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.947   1.802   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -3.893   3.342   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.197   4.158   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -5.145   5.699   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.132   3.971   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       6.075  -2.169   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2   31   36   57                                             
CONECT    4    5   39                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7   37                                             
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10   28   33                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   49                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   45                                                  
CONECT   17   16   18   48                                                  
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   19   21   51                                                  
CONECT   21   20   22   56                                                  
CONECT   22   21   23   53                                                  
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25   12   24   26   28                                             
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28    9   25   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31    3   30   32   33                                             
CONECT   32   31                                                            
CONECT   33    9   31   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36    3   35   37                                                  
CONECT   37    6   36   38                                                  
CONECT   38   37   39                                                       
CONECT   39    4   38   40   42                                             
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   39   41   43                                                  
CONECT   43   42                                                            
CONECT   44   45                                                            
CONECT   45   16   44   46                                                  
CONECT   46   45                                                            
CONECT   47   48                                                            
CONECT   48   17   47   49                                                  
CONECT   49   14   48   50                                                  
CONECT   50   49   51                                                       
CONECT   51   20   50   52                                                  
CONECT   52   51   53                                                       
CONECT   53   22   52   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   21                                                            
CONECT   57    3                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

COMPND    HMDB0039352
HETATM    1  C1  UNL     1       8.965  -1.555   1.954  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.457  -0.622   0.838  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.059   0.679   1.112  1.00  0.00           C  
HETATM    4  O1  UNL     1       8.335   1.684   1.348  1.00  0.00           O  
HETATM    5  O2  UNL     1      10.431   0.881   1.127  1.00  0.00           O  
HETATM    6  C4  UNL     1       8.868  -1.268  -0.455  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.677  -1.605  -1.329  1.00  0.00           C  
HETATM    8  C6  UNL     1       6.860  -0.324  -1.583  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.860   0.648  -2.151  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.818  -0.647  -2.576  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.565   0.206  -2.612  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.171   0.764  -1.248  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.745   2.175  -1.264  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.865  -0.149  -0.333  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.290  -1.135   0.255  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.823  -1.362  -0.020  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.215   0.000  -0.009  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.769   0.002   0.387  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.720  -0.758   1.690  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.170  -0.761  -0.525  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.462  -0.782   0.265  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.046   0.572   0.554  1.00  0.00           C  
HETATM   23  O3  UNL     1      -3.052   0.319   1.517  1.00  0.00           O  
HETATM   24  C21 UNL     1      -4.336   0.447   0.975  1.00  0.00           C  
HETATM   25  O4  UNL     1      -5.058   1.378   1.629  1.00  0.00           O  
HETATM   26  C22 UNL     1      -5.858   1.089   2.664  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.172   0.944   3.972  1.00  0.00           C  
HETATM   28  O5  UNL     1      -5.842   0.684   4.996  1.00  0.00           O  
HETATM   29  O6  UNL     1      -3.811   1.097   4.035  1.00  0.00           O  
HETATM   30  C24 UNL     1      -6.710  -0.164   2.459  1.00  0.00           C  
HETATM   31  O7  UNL     1      -7.478  -0.415   3.567  1.00  0.00           O  
HETATM   32  C25 UNL     1      -5.660  -1.270   2.214  1.00  0.00           C  
HETATM   33  O8  UNL     1      -6.363  -2.454   2.069  1.00  0.00           O  
HETATM   34  C26 UNL     1      -5.041  -0.871   0.882  1.00  0.00           C  
HETATM   35  O9  UNL     1      -6.155  -0.687   0.025  1.00  0.00           O  
HETATM   36  C27 UNL     1      -6.143  -1.550  -1.054  1.00  0.00           C  
HETATM   37  O10 UNL     1      -7.255  -2.384  -0.933  1.00  0.00           O  
HETATM   38  C28 UNL     1      -8.402  -1.894  -1.503  1.00  0.00           C  
HETATM   39  C29 UNL     1      -9.575  -2.407  -0.654  1.00  0.00           C  
HETATM   40  O11 UNL     1      -9.602  -3.799  -0.637  1.00  0.00           O  
HETATM   41  C30 UNL     1      -8.526  -0.408  -1.540  1.00  0.00           C  
HETATM   42  O12 UNL     1      -9.664  -0.111  -2.317  1.00  0.00           O  
HETATM   43  C31 UNL     1      -7.339   0.268  -2.168  1.00  0.00           C  
HETATM   44  O13 UNL     1      -7.614   0.955  -3.324  1.00  0.00           O  
HETATM   45  C32 UNL     1      -6.260  -0.795  -2.349  1.00  0.00           C  
HETATM   46  O14 UNL     1      -6.535  -1.652  -3.404  1.00  0.00           O  
HETATM   47  C33 UNL     1      -1.098   1.641   0.975  1.00  0.00           C  
HETATM   48  C34 UNL     1      -1.639   2.908   0.216  1.00  0.00           C  
HETATM   49  C35 UNL     1      -1.192   2.094   2.393  1.00  0.00           C  
HETATM   50  O15 UNL     1      -0.245   3.101   2.692  1.00  0.00           O  
HETATM   51  C36 UNL     1       0.241   1.390   0.400  1.00  0.00           C  
HETATM   52  C37 UNL     1       1.353   2.304   0.691  1.00  0.00           C  
HETATM   53  C38 UNL     1       2.382   2.341  -0.427  1.00  0.00           C  
HETATM   54  C39 UNL     1       2.688   0.950  -1.027  1.00  0.00           C  
HETATM   55  C40 UNL     1       2.088   0.850  -2.408  1.00  0.00           C  
HETATM   56  C41 UNL     1       6.332   0.067  -0.207  1.00  0.00           C  
HETATM   57  C42 UNL     1       6.970  -0.660   0.921  1.00  0.00           C  
HETATM   58  H1  UNL     1       8.779  -2.609   1.682  1.00  0.00           H  
HETATM   59  H2  UNL     1       8.526  -1.263   2.915  1.00  0.00           H  
HETATM   60  H3  UNL     1      10.066  -1.431   2.035  1.00  0.00           H  
HETATM   61  H4  UNL     1      10.840   1.177   2.011  1.00  0.00           H  
HETATM   62  H5  UNL     1       9.389  -2.260  -0.297  1.00  0.00           H  
HETATM   63  H6  UNL     1       9.616  -0.631  -0.922  1.00  0.00           H  
HETATM   64  H7  UNL     1       7.089  -2.385  -0.851  1.00  0.00           H  
HETATM   65  H8  UNL     1       8.077  -2.000  -2.280  1.00  0.00           H  
HETATM   66  H9  UNL     1       7.400   1.142  -3.064  1.00  0.00           H  
HETATM   67  H10 UNL     1       8.079   1.498  -1.481  1.00  0.00           H  
HETATM   68  H11 UNL     1       8.767   0.161  -2.570  1.00  0.00           H  
HETATM   69  H12 UNL     1       6.313  -0.576  -3.593  1.00  0.00           H  
HETATM   70  H13 UNL     1       5.557  -1.753  -2.531  1.00  0.00           H  
HETATM   71  H14 UNL     1       4.776   1.015  -3.334  1.00  0.00           H  
HETATM   72  H15 UNL     1       3.808  -0.470  -3.050  1.00  0.00           H  
HETATM   73  H16 UNL     1       5.570   2.275  -2.033  1.00  0.00           H  
HETATM   74  H17 UNL     1       5.178   2.518  -0.340  1.00  0.00           H  
HETATM   75  H18 UNL     1       3.988   2.887  -1.695  1.00  0.00           H  
HETATM   76  H19 UNL     1       4.734  -1.843   0.942  1.00  0.00           H  
HETATM   77  H20 UNL     1       2.668  -1.926  -0.952  1.00  0.00           H  
HETATM   78  H21 UNL     1       2.382  -1.966   0.788  1.00  0.00           H  
HETATM   79  H22 UNL     1       2.681   0.431   0.958  1.00  0.00           H  
HETATM   80  H23 UNL     1       0.539  -1.860   1.486  1.00  0.00           H  
HETATM   81  H24 UNL     1       1.696  -0.722   2.237  1.00  0.00           H  
HETATM   82  H25 UNL     1      -0.044  -0.493   2.390  1.00  0.00           H  
HETATM   83  H26 UNL     1       0.137  -1.790  -0.695  1.00  0.00           H  
HETATM   84  H27 UNL     1      -0.395  -0.200  -1.460  1.00  0.00           H  
HETATM   85  H28 UNL     1      -1.401  -1.418   1.184  1.00  0.00           H  
HETATM   86  H29 UNL     1      -2.194  -1.329  -0.377  1.00  0.00           H  
HETATM   87  H30 UNL     1      -2.620   0.830  -0.388  1.00  0.00           H  
HETATM   88  H31 UNL     1      -4.243   0.778  -0.110  1.00  0.00           H  
HETATM   89  H32 UNL     1      -6.574   1.949   2.795  1.00  0.00           H  
HETATM   90  H33 UNL     1      -3.205   0.490   4.568  1.00  0.00           H  
HETATM   91  H34 UNL     1      -7.289  -0.054   1.542  1.00  0.00           H  
HETATM   92  H35 UNL     1      -7.568  -1.403   3.692  1.00  0.00           H  
HETATM   93  H36 UNL     1      -4.907  -1.289   3.007  1.00  0.00           H  
HETATM   94  H37 UNL     1      -5.886  -3.136   1.552  1.00  0.00           H  
HETATM   95  H38 UNL     1      -4.403  -1.682   0.477  1.00  0.00           H  
HETATM   96  H39 UNL     1      -5.261  -2.217  -1.054  1.00  0.00           H  
HETATM   97  H40 UNL     1      -8.598  -2.312  -2.526  1.00  0.00           H  
HETATM   98  H41 UNL     1      -9.510  -2.030   0.383  1.00  0.00           H  
HETATM   99  H42 UNL     1     -10.543  -2.085  -1.088  1.00  0.00           H  
HETATM  100  H43 UNL     1      -9.889  -4.116  -1.524  1.00  0.00           H  
HETATM  101  H44 UNL     1      -8.725  -0.050  -0.507  1.00  0.00           H  
HETATM  102  H45 UNL     1     -10.304   0.438  -1.798  1.00  0.00           H  
HETATM  103  H46 UNL     1      -6.909   0.986  -1.414  1.00  0.00           H  
HETATM  104  H47 UNL     1      -7.818   1.897  -3.102  1.00  0.00           H  
HETATM  105  H48 UNL     1      -5.329  -0.245  -2.600  1.00  0.00           H  
HETATM  106  H49 UNL     1      -6.360  -1.170  -4.243  1.00  0.00           H  
HETATM  107  H50 UNL     1      -1.298   3.816   0.702  1.00  0.00           H  
HETATM  108  H51 UNL     1      -1.230   2.912  -0.812  1.00  0.00           H  
HETATM  109  H52 UNL     1      -2.748   2.889   0.252  1.00  0.00           H  
HETATM  110  H53 UNL     1      -2.157   2.681   2.569  1.00  0.00           H  
HETATM  111  H54 UNL     1      -1.248   1.313   3.161  1.00  0.00           H  
HETATM  112  H55 UNL     1      -0.368   3.321   3.648  1.00  0.00           H  
HETATM  113  H56 UNL     1       0.038   1.590  -0.708  1.00  0.00           H  
HETATM  114  H57 UNL     1       1.847   2.125   1.690  1.00  0.00           H  
HETATM  115  H58 UNL     1       1.033   3.390   0.777  1.00  0.00           H  
HETATM  116  H59 UNL     1       2.037   3.023  -1.204  1.00  0.00           H  
HETATM  117  H60 UNL     1       3.287   2.744   0.118  1.00  0.00           H  
HETATM  118  H61 UNL     1       1.826  -0.176  -2.713  1.00  0.00           H  
HETATM  119  H62 UNL     1       1.269   1.595  -2.612  1.00  0.00           H  
HETATM  120  H63 UNL     1       2.814   1.223  -3.200  1.00  0.00           H  
HETATM  121  H64 UNL     1       6.609   1.136  -0.097  1.00  0.00           H  
HETATM  122  H65 UNL     1       6.696  -1.727   1.034  1.00  0.00           H  
HETATM  123  H66 UNL     1       6.671  -0.145   1.859  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3    6   57
CONECT    3    4    4    5
CONECT    5   61
CONECT    6    7   62   63
CONECT    7    8   64   65
CONECT    8    9   10   56
CONECT    9   66   67   68
CONECT   10   11   69   70
CONECT   11   12   71   72
CONECT   12   13   14   54
CONECT   13   73   74   75
CONECT   14   15   15   56
CONECT   15   16   76
CONECT   16   17   77   78
CONECT   17   18   54   79
CONECT   18   19   20   51
CONECT   19   80   81   82
CONECT   20   21   83   84
CONECT   21   22   85   86
CONECT   22   23   47   87
CONECT   23   24
CONECT   24   25   34   88
CONECT   25   26
CONECT   26   27   30   89
CONECT   27   28   28   29
CONECT   29   90
CONECT   30   31   32   91
CONECT   31   92
CONECT   32   33   34   93
CONECT   33   94
CONECT   34   35   95
CONECT   35   36
CONECT   36   37   45   96
CONECT   37   38
CONECT   38   39   41   97
CONECT   39   40   98   99
CONECT   40  100
CONECT   41   42   43  101
CONECT   42  102
CONECT   43   44   45  103
CONECT   44  104
CONECT   45   46  105
CONECT   46  106
CONECT   47   48   49   51
CONECT   48  107  108  109
CONECT   49   50  110  111
CONECT   50  112
CONECT   51   52  113
CONECT   52   53  114  115
CONECT   53   54  116  117
CONECT   54   55
CONECT   55  118  119  120
CONECT   56   57  121
CONECT   57  122  123
END

HMDB0039352
     RDKit          3D
Azukisaponin III
123129  0  0  0  0  0  0  0  0999 V2000
    8.9653   -1.5549    1.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4574   -0.6222    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0587    0.6792    1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3347    1.6840    1.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4307    0.8807    1.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8680   -1.2675   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6775   -1.6050   -1.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8601   -0.3245   -1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8596    0.6479   -2.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8182   -0.6473   -2.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655    0.2056   -2.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714    0.7642   -1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453    2.1750   -1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645   -0.1494   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901   -1.1346    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233   -1.3621   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154    0.0000   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693    0.0024    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198   -0.7583    1.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699   -0.7615   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623   -0.7817    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    0.5719    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517    0.3193    1.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362    0.4465    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0578    1.3780    1.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8581    1.0894    2.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1720    0.9439    3.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8424    0.6838    4.9963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105    1.0972    4.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7100   -0.1641    2.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4783   -0.4155    3.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6599   -1.2700    2.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3632   -2.4545    2.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0413   -0.8711    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1554   -0.6872    0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1431   -1.5498   -1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2550   -2.3843   -0.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4019   -1.8945   -1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5752   -2.4074   -0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6018   -3.7992   -0.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5259   -0.4079   -1.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6643   -0.1108   -2.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3392    0.2681   -2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6136    0.9551   -3.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2599   -0.7945   -2.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5352   -1.6517   -3.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983    1.6412    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    2.9076    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924    2.0941    2.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449    3.1014    2.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409    1.3904    0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    2.3039    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822    2.3408   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882    0.9504   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881    0.8498   -2.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316    0.0674   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705   -0.6598    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7787   -2.6087    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258   -1.2627    2.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0658   -1.4308    2.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8402    1.1768    2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3894   -2.2596   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6161   -0.6311   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0893   -2.3852   -0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0771   -2.0000   -2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3998    1.1417   -3.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785    1.4981   -1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7674    0.1605   -2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134   -0.5763   -3.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5572   -1.7529   -2.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760    1.0145   -3.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -0.4704   -3.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696    2.2753   -2.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1780    2.5182   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882    2.8873   -1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337   -1.8432    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680   -1.9255   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825   -1.9658    0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812    0.4307    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386   -1.8597    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961   -0.7215    2.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443   -0.4926    2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1366   -1.7902   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -0.2001   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014   -1.4179    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941   -1.3286   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201    0.8303   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429    0.7780   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5737    1.9489    2.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047    0.4899    4.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2894   -0.0542    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5677   -1.4032    3.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071   -1.2893    3.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8857   -3.1359    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035   -1.6823    0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2615   -2.2169   -1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5981   -2.3121   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5096   -2.0296    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5432   -2.0849   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8889   -4.1160   -1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7247   -0.0504   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3042    0.4383   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9089    0.9860   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8178    1.8967   -3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3288   -0.2447   -2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3603   -1.1700   -4.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978    3.8164    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298    2.9119   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476    2.8892    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574    2.6811    2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483    1.3127    3.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685    3.3209    3.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    1.5900   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8466    2.1253    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332    3.3901    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372    3.0229   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865    2.7445    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -0.1761   -2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689    1.5947   -2.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    1.2227   -3.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6085    1.1358   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6960   -1.7266    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6709   -0.1446    1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 22 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 47 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 14 56  1  0
 56 57  1  0
 57  2  1  0
 56  8  1  0
 54 12  1  0
 54 17  1  0
 51 18  1  0
 34 24  1  0
 45 36  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  0
  7 65  1  0
  9 66  1  0
  9 67  1  0
  9 68  1  0
 10 69  1  0
 10 70  1  0
 11 71  1  0
 11 72  1  0
 13 73  1  0
 13 74  1  0
 13 75  1  0
 15 76  1  0
 16 77  1  0
 16 78  1  0
 17 79  1  0
 19 80  1  0
 19 81  1  0
 19 82  1  0
 20 83  1  0
 20 84  1  0
 21 85  1  0
 21 86  1  0
 22 87  1  0
 24 88  1  0
 26 89  1  0
 29 90  1  0
 30 91  1  0
 31 92  1  0
 32 93  1  0
 33 94  1  0
 34 95  1  0
 36 96  1  0
 38 97  1  0
 39 98  1  0
 39 99  1  0
 40100  1  0
 41101  1  0
 42102  1  0
 43103  1  0
 44104  1  0
 45105  1  0
 46106  1  0
 48107  1  0
 48108  1  0
 48109  1  0
 49110  1  0
 49111  1  0
 50112  1  0
 51113  1  0
 52114  1  0
 52115  1  0
 53116  1  0
 53117  1  0
 55118  1  0
 55119  1  0
 55120  1  0
 56121  1  0
 57122  1  0
 57123  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate	HMDB

Chemical Formula

C₄₂H₆₆O₁₅

Average Molecular Weight

810.975

Monoisotopic Molecular Weight

810.440171425

IUPAC Name

6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

82801-38-5

SMILES

CC12CCC(C)(CC1C1=CCC3C4(C)CCC(OC5OC(C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O

InChI Identifier

InChI=1S/C42H66O15/c1-37-13-14-38(2,36(52)53)17-21(37)20-7-8-24-39(3)11-10-25(40(4,19-44)23(39)9-12-42(24,6)41(20,5)16-15-37)55-35-32(29(48)28(47)31(56-35)33(50)51)57-34-30(49)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53)

InChI Key

FXYSHYMHTAACSV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Cyclic diarylheptanoids

Direct Parent

Meta,meta-bridged biphenyls

Alternative Parents

Substituents

Meta,meta-bridged biphenyl
Phenolic glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxane
Tetrahydrofuran
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039352)

Source

Endogenous

Endogenous (HMDB: HMDB0039352)

Plant

Fabaceae (HMDB: HMDB0039352)

Animal

Animal (HMDB: HMDB0039352)

Exogenous

Food

Food (HMDB: HMDB0039352)

Pulse

Bean

Adzuki bean (FooDB: FOOD00198)

Pulses (FooDB: FOOD00867)

Exogenous (HMDB: HMDB0039352)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039352)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039352)

Lipid metabolism pathway (HMDB: HMDB0039352)

Cellular process

Cell signaling (HMDB: HMDB0039352)

Biochemical process

Lipid transport (HMDB: HMDB0039352)

Role

Biological role

Energy source (HMDB: HMDB0039352)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039352)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	218 - 221 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.25 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.092 g/L	ALOGPS
logP	2.24	ALOGPS
logP	2.09	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.34	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	253.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	200.09 m³·mol⁻¹	ChemAxon
Polarizability	86.66 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	312.362	30932474
DeepCCS	[M+Na]+	286.434	30932474
AllCCS	[M+H]+	275.8	32859911
AllCCS	[M+H-H2O]+	275.7	32859911
AllCCS	[M+NH4]+	275.8	32859911
AllCCS	[M+Na]+	275.8	32859911
AllCCS	[M-H]-	242.0	32859911
AllCCS	[M+Na-2H]-	247.5	32859911
AllCCS	[M+HCOO]-	253.6	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.	7.57 minutes	32390414
Predicted by Siyang on May 30, 2022	15.1685 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.9 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	142.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3114.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	148.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	204.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	270.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	489.6 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	759.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	481.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1092.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	620.0 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	1665.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	440.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	479.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	299.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	305.7 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	17.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Azukisaponin III	CC12CCC(C)(CC1C1=CCC3C4(C)CCC(OC5OC(C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O	3764.1	Standard polar	33892256
Azukisaponin III	CC12CCC(C)(CC1C1=CCC3C4(C)CCC(OC5OC(C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O	5485.6	Standard non polar	33892256
Azukisaponin III	CC12CCC(C)(CC1C1=CCC3C4(C)CCC(OC5OC(C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O	6392.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Azukisaponin III GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Azukisaponin III GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Azukisaponin III GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Azukisaponin III GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Azukisaponin III GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Azukisaponin III GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Azukisaponin III GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Azukisaponin III GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Azukisaponin III GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	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 - Azukisaponin III 10V, Positive-QTOF	splash10-059x-0100907710-646c30bedf4a56c909e6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azukisaponin III 20V, Positive-QTOF	splash10-0ac0-0100905100-2d7b72859fa25d8b2bfc	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azukisaponin III 40V, Positive-QTOF	splash10-05i0-1401903100-40a21f8ef5cad98ec6b2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azukisaponin III 10V, Negative-QTOF	splash10-0kkc-1500709840-32bb48d73a639be69d9c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azukisaponin III 20V, Negative-QTOF	splash10-00b9-2500904300-111755c6c77d303dff27	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azukisaponin III 40V, Negative-QTOF	splash10-00fu-5600901000-7a957698a0fd51249935	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azukisaponin III 10V, Positive-QTOF	splash10-03dl-0100502790-da5b714edb02ee7c2452	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azukisaponin III 20V, Positive-QTOF	splash10-114u-1986461740-37bcead4f8b8db325a90	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azukisaponin III 40V, Positive-QTOF	splash10-052r-5791251330-a30106e273ff0299a885	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azukisaponin III 10V, Negative-QTOF	splash10-0a4i-0000002390-5b08e14dba7e75ad13f9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azukisaponin III 20V, Negative-QTOF	splash10-0a4i-5200004950-c0f4ddd96ab58da2da0a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azukisaponin III 40V, Negative-QTOF	splash10-0a4l-8000009100-8967fb6c19666fdd76a8	2021-09-23	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

FDB018908

KNApSAcK ID

C00003504

Chemspider ID

3681115

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4483254

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1876451

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 Azukisaponin III (HMDB0039352)

MOL for HMDB0039352 (Azukisaponin III)

3D MOL for HMDB0039352 (Azukisaponin III)

3D SDF for HMDB0039352 (Azukisaponin III)

3D-SDF for HMDB0039352 (Azukisaponin III)

PDB for HMDB0039352 (Azukisaponin III)

3D PDB for HMDB0039352 (Azukisaponin III)

SMILES for HMDB0039352 (Azukisaponin III)

INCHI for HMDB0039352 (Azukisaponin III)

Structure for HMDB0039352 (Azukisaponin III)

3D Structure for HMDB0039352 (Azukisaponin III)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra