Hmdb loader

Showing metabocard for Kaikasaponin III (HMDB0253756)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:36:27 UTC
Update Date2021-09-26 23:07:11 UTC
HMDB IDHMDB0253756
Secondary Accession NumbersNone
Metabolite Identification
Common NameKaikasaponin III
Description5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-[(9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]oxane-2-carboxylic acid belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains. 5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-[(9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]oxane-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Kaikasaponin iii is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Kaikasaponin III is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253756 (Kaikasaponin III)

  Mrv1533004161502522D          

 65 72  0  0  0  0            999 V2000
   12.2645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 34 52  1  0  0  0  0
 39 52  1  0  0  0  0
 52 53  1  0  0  0  0
 31 54  1  0  0  0  0
 26 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 22 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
  4 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
  2 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END
Download

3D MOL for HMDB0253756 (Kaikasaponin III)

HMDB0253756
     RDKit          3D
Kaikasaponin III
143150  0  0  0  0  0  0  0  0999 V2000
    8.4296    2.7291    2.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9450    1.3353    1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6165    1.1484    1.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1837   -0.1647    1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5298   -0.9144    0.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769   -1.5543    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4608   -1.0313   -1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1924    0.3240   -1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978    0.6203   -1.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866    1.2089   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585    1.5746   -1.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941    0.9913   -0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573    2.0286    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    1.5513    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405    0.0471    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305   -0.6245    1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460   -0.5021   -0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301   -0.7470   -1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671   -1.6771   -1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596   -1.1578   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825   -2.3356    0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1284   -0.0500    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5619    0.0078    1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526    0.0740    2.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8376   -0.2445    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3236   -0.1056    1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5681    1.3332    1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0053    1.7605    1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8447    1.1993    2.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0205    3.2795    1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4236    1.3371   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4743   -0.1593   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5289   -0.5432    0.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1805   -0.8385    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6579   -2.1668    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5533   -1.2867   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2094   -1.8793   -0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3108   -0.7031   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4727    0.2957   -1.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904    0.3140   -1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084    1.2840   -2.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.6290   -2.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797    2.3182   -0.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    3.3889   -1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731    4.2147   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1982    5.2380   -1.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158    3.8357    0.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116    3.0344   -2.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664    3.3013   -3.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502    1.6908   -2.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147    1.3766   -4.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5895   -1.3963   -1.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4252   -2.7829   -2.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608   -3.2774   -3.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0104   -4.6585   -3.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7809   -3.4542   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1000   -3.0925   -0.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463   -3.0361    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -3.7374    0.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155   -0.8541    3.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862   -0.6549    4.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0922   -0.3229    3.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9022    0.7091    4.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565    0.2732    2.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0760    0.6412    2.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6656    3.3871    2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2598    2.6086    2.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9135    3.2450    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0964    1.2311    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0881   -0.1655    2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6018   -1.3763    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6221   -1.5198   -1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643   -0.2801   -2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823    0.4748   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387    0.2876    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5894    2.5210    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503    2.8137   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217    2.1395    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051    1.7280    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    0.1223    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112   -1.3909    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -1.0466    2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -1.5134   -0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -1.3279   -2.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207    0.1582   -2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9882   -1.8883   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7193   -2.6491   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1434   -3.2543    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8559   -2.2942    1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -2.5626    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540    0.9113    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273    0.8513    2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288   -0.9035    2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5068    0.4192    2.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4447   -0.5963    2.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3244    1.6146    2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9215    2.0071    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9228    1.2497    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5027    0.1722    2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6502    1.8420    3.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9806    3.7197    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9064    3.4477    2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1400    3.7639    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6713    1.6978   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4399    1.6994   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8185   -0.4555   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3666   -0.6949    0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5037   -1.9813    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0440   -2.8440    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8475   -2.6246    1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2196   -2.1088   -1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5702   -0.5211   -1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8678   -2.4081   -1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3294   -2.6001    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6516   -0.2191   -2.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6650    0.9963   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3606    0.9482   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345    0.7419   -3.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268    1.8689   -2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    1.9798   -2.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -0.0564   -3.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354   -1.2524   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -1.3258   -3.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    4.1134   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2572    4.4736    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    3.7915   -3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5529    3.6375   -4.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3688    1.7985   -3.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    0.5408   -4.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349   -2.9591   -2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223   -3.0350   -3.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8172   -2.8414   -4.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6840   -5.1987   -3.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7820   -4.5455   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0992   -2.0906   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701   -3.3772    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222   -3.7518    0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8136   -1.9432    3.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    0.3355    4.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6895   -1.1047    4.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7032    1.0646    4.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8297   -0.5955    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1936    0.7409    3.5560 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
  7  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
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 17 40  1  0
 40 41  1  0
 40 42  1  0
 10 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 44 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
  7 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 53 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
  4 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64  2  1  0
 58  6  1  0
 50  9  1  0
 40 12  1  0
 22 15  1  0
 38 25  1  0
 38 20  1  0
 34 26  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  2 69  1  0
  4 70  1  0
  6 71  1  0
  7 72  1  0
  9 73  1  0
 10 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  0
 14 79  1  0
 16 80  1  0
 16 81  1  0
 16 82  1  0
 17 83  1  0
 18 84  1  0
 18 85  1  0
 19 86  1  0
 19 87  1  0
 21 88  1  0
 21 89  1  0
 21 90  1  0
 22 91  1  0
 23 92  1  0
 23 93  1  0
 24 94  1  0
 26 95  1  0
 27 96  1  0
 27 97  1  0
 29 98  1  0
 29 99  1  0
 29100  1  0
 30101  1  0
 30102  1  0
 30103  1  0
 31104  1  0
 31105  1  0
 32106  1  0
 33107  1  0
 35108  1  0
 35109  1  0
 35110  1  0
 36111  1  0
 36112  1  0
 37113  1  0
 37114  1  0
 39115  1  0
 39116  1  0
 39117  1  0
 41118  1  0
 41119  1  0
 41120  1  0
 42121  1  0
 42122  1  0
 42123  1  0
 44124  1  0
 47125  1  0
 48126  1  0
 49127  1  0
 50128  1  0
 51129  1  0
 53130  1  0
 54131  1  0
 54132  1  0
 55133  1  0
 56134  1  0
 57135  1  0
 58136  1  0
 59137  1  0
 60138  1  0
 61139  1  0
 62140  1  0
 63141  1  0
 64142  1  0
 65143  1  0
M  END
Download

3D SDF for HMDB0253756 (Kaikasaponin III)

  Mrv1533004161502522D          

 65 72  0  0  0  0            999 V2000
   12.2645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 34 52  1  0  0  0  0
 39 52  1  0  0  0  0
 52 53  1  0  0  0  0
 31 54  1  0  0  0  0
 26 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 22 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
  4 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
  2 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253756

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(O)C5(C)CCC43C)C2(C)C)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H78O17/c1-21-29(51)31(53)35(57)40(60-21)64-37-32(54)30(52)24(20-49)61-41(37)65-38-34(56)33(55)36(39(58)59)63-42(38)62-28-13-14-46(7)25(44(28,4)5)12-15-48(9)26(46)11-10-22-23-18-43(2,3)19-27(50)45(23,6)16-17-47(22,48)8/h10,21,23-38,40-42,49-57H,11-20H2,1-9H3,(H,58,59)

> <INCHI_KEY>
ISTWCKNDZOSMPU-UHFFFAOYSA-N

> <FORMULA>
C48H78O17

> <MOLECULAR_WEIGHT>
927.135

> <EXACT_MASS>
926.523901052

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
100.79628604250857

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.227007335

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.048865764458712

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3646458138077633

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648674430892787

> <JCHEM_POLAR_SURFACE_AREA>
274.74999999999994

> <JCHEM_REFRACTIVITY>
228.98640000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.05e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0253756 (Kaikasaponin III)

HMDB0253756
     RDKit          3D
Kaikasaponin III
143150  0  0  0  0  0  0  0  0999 V2000
    8.4296    2.7291    2.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9450    1.3353    1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6165    1.1484    1.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1837   -0.1647    1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5298   -0.9144    0.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769   -1.5543    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4608   -1.0313   -1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1924    0.3240   -1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978    0.6203   -1.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866    1.2089   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585    1.5746   -1.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941    0.9913   -0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573    2.0286    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    1.5513    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405    0.0471    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305   -0.6245    1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460   -0.5021   -0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301   -0.7470   -1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671   -1.6771   -1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596   -1.1578   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825   -2.3356    0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1284   -0.0500    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5619    0.0078    1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526    0.0740    2.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8376   -0.2445    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3236   -0.1056    1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5681    1.3332    1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0053    1.7605    1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8447    1.1993    2.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0205    3.2795    1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4236    1.3371   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4743   -0.1593   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5289   -0.5432    0.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1805   -0.8385    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6579   -2.1668    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5533   -1.2867   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2094   -1.8793   -0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3108   -0.7031   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4727    0.2957   -1.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904    0.3140   -1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084    1.2840   -2.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436   -0.6290   -2.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797    2.3182   -0.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    3.3889   -1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731    4.2147   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1982    5.2380   -1.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158    3.8357    0.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116    3.0344   -2.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664    3.3013   -3.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502    1.6908   -2.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147    1.3766   -4.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5895   -1.3963   -1.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4252   -2.7829   -2.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608   -3.2774   -3.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0104   -4.6585   -3.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7809   -3.4542   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1000   -3.0925   -0.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463   -3.0361    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -3.7374    0.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155   -0.8541    3.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862   -0.6549    4.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0922   -0.3229    3.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9022    0.7091    4.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565    0.2732    2.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0760    0.6412    2.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6656    3.3871    2.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2598    2.6086    2.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9135    3.2450    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0964    1.2311    0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0881   -0.1655    2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6018   -1.3763    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6221   -1.5198   -1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643   -0.2801   -2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823    0.4748   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387    0.2876    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5894    2.5210    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503    2.8137   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217    2.1395    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051    1.7280    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    0.1223    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112   -1.3909    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -1.0466    2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -1.5134   -0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -1.3279   -2.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6207    0.1582   -2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9882   -1.8883   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7193   -2.6491   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1434   -3.2543    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8559   -2.2942    1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486   -2.5626    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540    0.9113    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273    0.8513    2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288   -0.9035    2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5068    0.4192    2.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4447   -0.5963    2.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3244    1.6146    2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9215    2.0071    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9228    1.2497    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5027    0.1722    2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6502    1.8420    3.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9806    3.7197    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9064    3.4477    2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1400    3.7639    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6713    1.6978   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4399    1.6994   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8185   -0.4555   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3666   -0.6949    0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5037   -1.9813    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0440   -2.8440    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8475   -2.6246    1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2196   -2.1088   -1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5702   -0.5211   -1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8678   -2.4081   -1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3294   -2.6001    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6516   -0.2191   -2.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6650    0.9963   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3606    0.9482   -1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345    0.7419   -3.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268    1.8689   -2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    1.9798   -2.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -0.0564   -3.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4354   -1.2524   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -1.3258   -3.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899    4.1134   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2572    4.4736    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    3.7915   -3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5529    3.6375   -4.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3688    1.7985   -3.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    0.5408   -4.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349   -2.9591   -2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223   -3.0350   -3.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8172   -2.8414   -4.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6840   -5.1987   -3.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7820   -4.5455   -1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0992   -2.0906   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701   -3.3772    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222   -3.7518    0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8136   -1.9432    3.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    0.3355    4.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6895   -1.1047    4.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7032    1.0646    4.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8297   -0.5955    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1936    0.7409    3.5560 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
  7  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
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 17 40  1  0
 40 41  1  0
 40 42  1  0
 10 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 44 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
  7 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 53 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
  4 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64  2  1  0
 58  6  1  0
 50  9  1  0
 40 12  1  0
 22 15  1  0
 38 25  1  0
 38 20  1  0
 34 26  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  2 69  1  0
  4 70  1  0
  6 71  1  0
  7 72  1  0
  9 73  1  0
 10 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  0
 14 79  1  0
 16 80  1  0
 16 81  1  0
 16 82  1  0
 17 83  1  0
 18 84  1  0
 18 85  1  0
 19 86  1  0
 19 87  1  0
 21 88  1  0
 21 89  1  0
 21 90  1  0
 22 91  1  0
 23 92  1  0
 23 93  1  0
 24 94  1  0
 26 95  1  0
 27 96  1  0
 27 97  1  0
 29 98  1  0
 29 99  1  0
 29100  1  0
 30101  1  0
 30102  1  0
 30103  1  0
 31104  1  0
 31105  1  0
 32106  1  0
 33107  1  0
 35108  1  0
 35109  1  0
 35110  1  0
 36111  1  0
 36112  1  0
 37113  1  0
 37114  1  0
 39115  1  0
 39116  1  0
 39117  1  0
 41118  1  0
 41119  1  0
 41120  1  0
 42121  1  0
 42122  1  0
 42123  1  0
 44124  1  0
 47125  1  0
 48126  1  0
 49127  1  0
 50128  1  0
 51129  1  0
 53130  1  0
 54131  1  0
 54132  1  0
 55133  1  0
 56134  1  0
 57135  1  0
 58136  1  0
 59137  1  0
 60138  1  0
 61139  1  0
 62140  1  0
 63141  1  0
 64142  1  0
 65143  1  0
M  END
Download

PDB for HMDB0253756 (Kaikasaponin III)

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      22.894   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.354   6.105   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      20.584   4.771   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      19.044   4.771   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.584   2.104   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      21.354   0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      22.894   0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      20.584  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.354  -1.897   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      20.584  -3.231   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      19.044  -0.564   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      18.274   0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.654  -4.565   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      12.114  -4.565   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      14.424  -5.898   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      18.274   6.105   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      16.734   6.105   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      19.044   7.438   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      18.274   8.772   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      20.584   7.438   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      21.354   8.772   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   64                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   60                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14    6   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   57                                                  
CONECT   23   22   24                                                       
CONECT   24   23   17   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   54                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   36                                             
CONECT   30   29                                                            
CONECT   31   29   32   54                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   52                                             
CONECT   35   34                                                            
CONECT   36   34   29   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   52                                                  
CONECT   40   39   41   48                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   40   49   50                                             
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   34   39   53                                             
CONECT   53   52                                                            
CONECT   54   31   26   55   56                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   22   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60    4   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62    2   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  144    0
END
Download

3D PDB for HMDB0253756 (Kaikasaponin III)

COMPND    HMDB0253756
HETATM    1  C1  UNL     1       8.430   2.729   2.023  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.945   1.335   1.694  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.616   1.148   1.917  1.00  0.00           O  
HETATM    4  C3  UNL     1       6.184  -0.165   1.975  1.00  0.00           C  
HETATM    5  O2  UNL     1       6.530  -0.914   0.907  1.00  0.00           O  
HETATM    6  C4  UNL     1       5.577  -1.554   0.179  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.461  -1.031  -1.248  1.00  0.00           C  
HETATM    8  O3  UNL     1       5.192   0.324  -1.249  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.998   0.620  -1.937  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.087   1.209  -0.882  1.00  0.00           C  
HETATM   11  O4  UNL     1       1.858   1.575  -1.354  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.794   0.991  -0.676  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.057   2.029   0.026  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.348   1.551   0.514  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.641   0.047   0.346  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.830  -0.625   1.442  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.146  -0.502  -0.946  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.230  -0.747  -1.964  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.267  -1.677  -1.376  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.860  -1.158  -0.098  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.983  -2.336   0.844  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.128  -0.050   0.558  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.562   0.008   1.983  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.053   0.074   2.011  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.838  -0.245   0.997  1.00  0.00           C  
HETATM   26  C22 UNL     1      -7.324  -0.106   1.253  1.00  0.00           C  
HETATM   27  C23 UNL     1      -7.568   1.333   1.512  1.00  0.00           C  
HETATM   28  C24 UNL     1      -9.005   1.760   1.333  1.00  0.00           C  
HETATM   29  C25 UNL     1      -9.845   1.199   2.443  1.00  0.00           C  
HETATM   30  C26 UNL     1      -9.021   3.280   1.508  1.00  0.00           C  
HETATM   31  C27 UNL     1      -9.424   1.337  -0.033  1.00  0.00           C  
HETATM   32  C28 UNL     1      -9.474  -0.159  -0.062  1.00  0.00           C  
HETATM   33  O5  UNL     1     -10.529  -0.543   0.799  1.00  0.00           O  
HETATM   34  C29 UNL     1      -8.181  -0.839   0.326  1.00  0.00           C  
HETATM   35  C30 UNL     1      -8.658  -2.167   0.967  1.00  0.00           C  
HETATM   36  C31 UNL     1      -7.553  -1.287  -0.977  1.00  0.00           C  
HETATM   37  C32 UNL     1      -6.209  -1.879  -0.684  1.00  0.00           C  
HETATM   38  C33 UNL     1      -5.311  -0.703  -0.311  1.00  0.00           C  
HETATM   39  C34 UNL     1      -5.473   0.296  -1.401  1.00  0.00           C  
HETATM   40  C35 UNL     1      -0.090   0.314  -1.654  1.00  0.00           C  
HETATM   41  C36 UNL     1      -0.708   1.284  -2.643  1.00  0.00           C  
HETATM   42  C37 UNL     1       0.744  -0.629  -2.493  1.00  0.00           C  
HETATM   43  O6  UNL     1       3.680   2.318  -0.288  1.00  0.00           O  
HETATM   44  C38 UNL     1       3.757   3.389  -1.140  1.00  0.00           C  
HETATM   45  C39 UNL     1       4.973   4.215  -0.835  1.00  0.00           C  
HETATM   46  O7  UNL     1       5.198   5.238  -1.507  1.00  0.00           O  
HETATM   47  O8  UNL     1       5.816   3.836   0.172  1.00  0.00           O  
HETATM   48  C40 UNL     1       3.712   3.034  -2.581  1.00  0.00           C  
HETATM   49  O9  UNL     1       2.466   3.301  -3.173  1.00  0.00           O  
HETATM   50  C41 UNL     1       4.250   1.691  -2.949  1.00  0.00           C  
HETATM   51  O10 UNL     1       3.715   1.377  -4.203  1.00  0.00           O  
HETATM   52  O11 UNL     1       6.590  -1.396  -1.993  1.00  0.00           O  
HETATM   53  C42 UNL     1       6.425  -2.783  -2.218  1.00  0.00           C  
HETATM   54  C43 UNL     1       7.261  -3.277  -3.348  1.00  0.00           C  
HETATM   55  O12 UNL     1       7.010  -4.658  -3.460  1.00  0.00           O  
HETATM   56  C44 UNL     1       6.781  -3.454  -0.912  1.00  0.00           C  
HETATM   57  O13 UNL     1       8.100  -3.092  -0.614  1.00  0.00           O  
HETATM   58  C45 UNL     1       5.846  -3.036   0.203  1.00  0.00           C  
HETATM   59  O14 UNL     1       4.658  -3.737   0.023  1.00  0.00           O  
HETATM   60  C46 UNL     1       6.716  -0.854   3.237  1.00  0.00           C  
HETATM   61  O15 UNL     1       5.886  -0.655   4.333  1.00  0.00           O  
HETATM   62  C47 UNL     1       8.092  -0.323   3.575  1.00  0.00           C  
HETATM   63  O16 UNL     1       7.902   0.709   4.487  1.00  0.00           O  
HETATM   64  C48 UNL     1       8.756   0.273   2.351  1.00  0.00           C  
HETATM   65  O17 UNL     1      10.076   0.641   2.584  1.00  0.00           O  
HETATM   66  H1  UNL     1       7.666   3.387   2.430  1.00  0.00           H  
HETATM   67  H2  UNL     1       9.260   2.609   2.781  1.00  0.00           H  
HETATM   68  H3  UNL     1       8.914   3.245   1.170  1.00  0.00           H  
HETATM   69  H4  UNL     1       8.096   1.231   0.578  1.00  0.00           H  
HETATM   70  H5  UNL     1       5.088  -0.165   2.094  1.00  0.00           H  
HETATM   71  H6  UNL     1       4.602  -1.376   0.649  1.00  0.00           H  
HETATM   72  H7  UNL     1       4.622  -1.520  -1.791  1.00  0.00           H  
HETATM   73  H8  UNL     1       3.564  -0.280  -2.373  1.00  0.00           H  
HETATM   74  H9  UNL     1       2.982   0.475  -0.014  1.00  0.00           H  
HETATM   75  H10 UNL     1       1.239   0.288   0.038  1.00  0.00           H  
HETATM   76  H11 UNL     1       0.589   2.521   0.776  1.00  0.00           H  
HETATM   77  H12 UNL     1      -0.250   2.814  -0.763  1.00  0.00           H  
HETATM   78  H13 UNL     1      -2.222   2.140   0.105  1.00  0.00           H  
HETATM   79  H14 UNL     1      -1.405   1.728   1.617  1.00  0.00           H  
HETATM   80  H15 UNL     1      -0.164   0.122   1.925  1.00  0.00           H  
HETATM   81  H16 UNL     1      -0.111  -1.391   1.025  1.00  0.00           H  
HETATM   82  H17 UNL     1      -1.428  -1.047   2.257  1.00  0.00           H  
HETATM   83  H18 UNL     1      -0.667  -1.513  -0.782  1.00  0.00           H  
HETATM   84  H19 UNL     1      -1.786  -1.328  -2.812  1.00  0.00           H  
HETATM   85  H20 UNL     1      -2.621   0.158  -2.418  1.00  0.00           H  
HETATM   86  H21 UNL     1      -3.988  -1.888  -2.169  1.00  0.00           H  
HETATM   87  H22 UNL     1      -2.719  -2.649  -1.192  1.00  0.00           H  
HETATM   88  H23 UNL     1      -4.143  -3.254   0.201  1.00  0.00           H  
HETATM   89  H24 UNL     1      -4.856  -2.294   1.509  1.00  0.00           H  
HETATM   90  H25 UNL     1      -3.049  -2.563   1.388  1.00  0.00           H  
HETATM   91  H26 UNL     1      -3.554   0.911   0.112  1.00  0.00           H  
HETATM   92  H27 UNL     1      -3.127   0.851   2.550  1.00  0.00           H  
HETATM   93  H28 UNL     1      -3.329  -0.903   2.585  1.00  0.00           H  
HETATM   94  H29 UNL     1      -5.507   0.419   2.970  1.00  0.00           H  
HETATM   95  H30 UNL     1      -7.445  -0.596   2.275  1.00  0.00           H  
HETATM   96  H31 UNL     1      -7.324   1.615   2.584  1.00  0.00           H  
HETATM   97  H32 UNL     1      -6.922   2.007   0.915  1.00  0.00           H  
HETATM   98  H33 UNL     1     -10.923   1.250   2.265  1.00  0.00           H  
HETATM   99  H34 UNL     1      -9.503   0.172   2.773  1.00  0.00           H  
HETATM  100  H35 UNL     1      -9.650   1.842   3.353  1.00  0.00           H  
HETATM  101  H36 UNL     1      -9.981   3.720   1.238  1.00  0.00           H  
HETATM  102  H37 UNL     1      -8.906   3.448   2.619  1.00  0.00           H  
HETATM  103  H38 UNL     1      -8.140   3.764   1.052  1.00  0.00           H  
HETATM  104  H39 UNL     1      -8.671   1.698  -0.757  1.00  0.00           H  
HETATM  105  H40 UNL     1     -10.440   1.699  -0.260  1.00  0.00           H  
HETATM  106  H41 UNL     1      -9.819  -0.456  -1.077  1.00  0.00           H  
HETATM  107  H42 UNL     1     -11.367  -0.695   0.329  1.00  0.00           H  
HETATM  108  H43 UNL     1      -9.504  -1.981   1.661  1.00  0.00           H  
HETATM  109  H44 UNL     1      -9.044  -2.844   0.175  1.00  0.00           H  
HETATM  110  H45 UNL     1      -7.847  -2.625   1.572  1.00  0.00           H  
HETATM  111  H46 UNL     1      -8.220  -2.109  -1.389  1.00  0.00           H  
HETATM  112  H47 UNL     1      -7.570  -0.521  -1.770  1.00  0.00           H  
HETATM  113  H48 UNL     1      -5.868  -2.408  -1.572  1.00  0.00           H  
HETATM  114  H49 UNL     1      -6.329  -2.600   0.146  1.00  0.00           H  
HETATM  115  H50 UNL     1      -5.652  -0.219  -2.391  1.00  0.00           H  
HETATM  116  H51 UNL     1      -4.665   0.996  -1.575  1.00  0.00           H  
HETATM  117  H52 UNL     1      -6.361   0.948  -1.138  1.00  0.00           H  
HETATM  118  H53 UNL     1      -1.035   0.742  -3.553  1.00  0.00           H  
HETATM  119  H54 UNL     1      -1.527   1.869  -2.237  1.00  0.00           H  
HETATM  120  H55 UNL     1       0.084   1.980  -2.963  1.00  0.00           H  
HETATM  121  H56 UNL     1       1.382  -0.056  -3.222  1.00  0.00           H  
HETATM  122  H57 UNL     1       1.435  -1.252  -1.892  1.00  0.00           H  
HETATM  123  H58 UNL     1       0.166  -1.326  -3.112  1.00  0.00           H  
HETATM  124  H59 UNL     1       2.890   4.113  -0.964  1.00  0.00           H  
HETATM  125  H60 UNL     1       6.257   4.474   0.821  1.00  0.00           H  
HETATM  126  H61 UNL     1       4.394   3.791  -3.111  1.00  0.00           H  
HETATM  127  H62 UNL     1       2.553   3.637  -4.090  1.00  0.00           H  
HETATM  128  H63 UNL     1       5.369   1.799  -3.083  1.00  0.00           H  
HETATM  129  H64 UNL     1       4.182   0.541  -4.523  1.00  0.00           H  
HETATM  130  H65 UNL     1       5.335  -2.959  -2.432  1.00  0.00           H  
HETATM  131  H66 UNL     1       8.322  -3.035  -3.255  1.00  0.00           H  
HETATM  132  H67 UNL     1       6.817  -2.841  -4.294  1.00  0.00           H  
HETATM  133  H68 UNL     1       7.684  -5.199  -3.010  1.00  0.00           H  
HETATM  134  H69 UNL     1       6.782  -4.546  -1.067  1.00  0.00           H  
HETATM  135  H70 UNL     1       8.099  -2.091  -0.587  1.00  0.00           H  
HETATM  136  H71 UNL     1       6.270  -3.377   1.166  1.00  0.00           H  
HETATM  137  H72 UNL     1       4.222  -3.752   0.936  1.00  0.00           H  
HETATM  138  H73 UNL     1       6.814  -1.943   3.091  1.00  0.00           H  
HETATM  139  H74 UNL     1       5.775   0.336   4.451  1.00  0.00           H  
HETATM  140  H75 UNL     1       8.689  -1.105   4.065  1.00  0.00           H  
HETATM  141  H76 UNL     1       8.703   1.065   4.897  1.00  0.00           H  
HETATM  142  H77 UNL     1       8.830  -0.595   1.627  1.00  0.00           H  
HETATM  143  H78 UNL     1      10.194   0.741   3.556  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3   64   69
CONECT    3    4
CONECT    4    5   60   70
CONECT    5    6
CONECT    6    7   58   71
CONECT    7    8   52   72
CONECT    8    9
CONECT    9   10   50   73
CONECT   10   11   43   74
CONECT   11   12
CONECT   12   13   40   75
CONECT   13   14   76   77
CONECT   14   15   78   79
CONECT   15   16   17   22
CONECT   16   80   81   82
CONECT   17   18   40   83
CONECT   18   19   84   85
CONECT   19   20   86   87
CONECT   20   21   22   38
CONECT   21   88   89   90
CONECT   22   23   91
CONECT   23   24   92   93
CONECT   24   25   25   94
CONECT   25   26   38
CONECT   26   27   34   95
CONECT   27   28   96   97
CONECT   28   29   30   31
CONECT   29   98   99  100
CONECT   30  101  102  103
CONECT   31   32  104  105
CONECT   32   33   34  106
CONECT   33  107
CONECT   34   35   36
CONECT   35  108  109  110
CONECT   36   37  111  112
CONECT   37   38  113  114
CONECT   38   39
CONECT   39  115  116  117
CONECT   40   41   42
CONECT   41  118  119  120
CONECT   42  121  122  123
CONECT   43   44
CONECT   44   45   48  124
CONECT   45   46   46   47
CONECT   47  125
CONECT   48   49   50  126
CONECT   49  127
CONECT   50   51  128
CONECT   51  129
CONECT   52   53
CONECT   53   54   56  130
CONECT   54   55  131  132
CONECT   55  133
CONECT   56   57   58  134
CONECT   57  135
CONECT   58   59  136
CONECT   59  137
CONECT   60   61   62  138
CONECT   61  139
CONECT   62   63   64  140
CONECT   63  141
CONECT   64   65  142
CONECT   65  143
END
Download

SMILES for HMDB0253756 (Kaikasaponin III)

CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(O)C5(C)CCC43C)C2(C)C)C(O)=O)C(O)C(O)C1O
Download

INCHI for HMDB0253756 (Kaikasaponin III)

InChI=1S/C48H78O17/c1-21-29(51)31(53)35(57)40(60-21)64-37-32(54)30(52)24(20-49)61-41(37)65-38-34(56)33(55)36(39(58)59)63-42(38)62-28-13-14-46(7)25(44(28,4)5)12-15-48(9)26(46)11-10-22-23-18-43(2,3)19-27(50)45(23,6)16-17-47(22,48)8/h10,21,23-38,40-42,49-57H,11-20H2,1-9H3,(H,58,59)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-[(9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]oxane-2-carboxylateGenerator
Kaikasaponin IIIMeSH
Chemical FormulaC48H78O17
Average Molecular Weight927.135
Monoisotopic Molecular Weight926.523901052
IUPAC Name5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-[(9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]oxane-2-carboxylic acid
Traditional Name5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-[(9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CC(O)C5(C)CCC43C)C2(C)C)C(O)=O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C48H78O17/c1-21-29(51)31(53)35(57)40(60-21)64-37-32(54)30(52)24(20-49)61-41(37)65-38-34(56)33(55)36(39(58)59)63-42(38)62-28-13-14-46(7)25(44(28,4)5)12-15-48(9)26(46)11-10-22-23-18-43(2,3)19-27(50)45(23,6)16-17-47(22,48)8/h10,21,23-38,40-42,49-57H,11-20H2,1-9H3,(H,58,59)
InChI KeyISTWCKNDZOSMPU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassQuaternary ammonium salts
Direct ParentTetraalkylammonium salts
Alternative Parents
Substituents
  • Tetraalkylammonium salt
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic chloride salt
  • Organic salt
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaikasaponin III 10V, Positive-QTOFsplash10-004i-0010100319-2551a2534f2459fcad0b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaikasaponin III 20V, Positive-QTOFsplash10-03fr-0322302901-e6dd571a5607752c37492021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaikasaponin III 40V, Positive-QTOFsplash10-00fr-9430002511-21ddaed692e0c24cdc012021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaikasaponin III 10V, Negative-QTOFsplash10-004i-0100011349-9f2bdbcdec71415e31652021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaikasaponin III 20V, Negative-QTOFsplash10-0aos-9503012482-34098a2fd3c6eae28aed2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaikasaponin III 40V, Negative-QTOFsplash10-0690-9800106440-5d353072df0c8ec694ed2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound188384
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]