Hmdb loader

Showing metabocard for Araloside B (HMDB0034536)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:23:47 UTC
Update Date2022-03-07 02:54:08 UTC
HMDB IDHMDB0034536
Secondary Accession Numbers
  • HMDB34536
Metabolite Identification
Common NameAraloside B
DescriptionAraloside B belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Araloside B.
Structure
Data?1563862577
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034536 (Araloside B)


  Mrv0541 05061307522D          

 74 82  0  0  0  0            999 V2000
    9.5283    2.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677    2.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414   -2.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808   -2.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4257   -0.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691   -1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8661   -0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8546    0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1401    0.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1401   -2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -0.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7112   -0.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8546   -1.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7125    1.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2835   -0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7125    0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9980   -0.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2836    1.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8559   -2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940    0.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218    2.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691    0.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2836    0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8559   -1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735    1.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369    1.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4257   -1.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1402   -0.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -1.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5704   -0.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    1.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5704   -0.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431    0.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8559    0.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678   -0.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533   -0.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389   -0.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389   -1.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244   -2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678    0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    0.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1414   -0.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678   -1.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7125   -0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9980    2.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7112   -2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4257   -0.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691   -0.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8546   -0.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9981    0.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5704   -2.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0295    0.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    3.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2849   -1.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    2.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730    2.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2849    0.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    0.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8559    1.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823   -0.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244   -2.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -1.6925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7125   -0.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215    0.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918    0.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1415   -0.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823   -2.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533    0.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244   -0.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533   -2.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4270    0.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 22  8  2  0  0  0  0
 23 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 10  1  0  0  0  0
 28  9  1  0  0  0  0
 29 11  1  0  0  0  0
 30 24  1  0  0  0  0
 31 25  1  0  0  0  0
 32 26  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 34  1  0  0  0  0
 43 35  1  0  0  0  0
 44 36  1  0  0  0  0
 45 37  1  0  0  0  0
 47  1  1  0  0  0  0
 47  2  1  0  0  0  0
 47 14  1  0  0  0  0
 47 18  1  0  0  0  0
 48  3  1  0  0  0  0
 48  4  1  0  0  0  0
 48 27  1  0  0  0  0
 48 29  1  0  0  0  0
 49  5  1  0  0  0  0
 49 12  1  0  0  0  0
 49 27  1  0  0  0  0
 49 28  1  0  0  0  0
 50  6  1  0  0  0  0
 50 15  1  0  0  0  0
 50 22  1  0  0  0  0
 51  7  1  0  0  0  0
 51 13  1  0  0  0  0
 51 28  1  0  0  0  0
 51 50  1  0  0  0  0
 52 16  1  0  0  0  0
 52 17  1  0  0  0  0
 52 23  1  0  0  0  0
 52 46  1  0  0  0  0
 53 19  1  0  0  0  0
 54 20  1  0  0  0  0
 55 21  1  0  0  0  0
 56 30  1  0  0  0  0
 57 31  1  0  0  0  0
 58 32  1  0  0  0  0
 59 33  1  0  0  0  0
 60 34  1  0  0  0  0
 61 35  1  0  0  0  0
 62 36  1  0  0  0  0
 63 37  1  0  0  0  0
 64 41  2  0  0  0  0
 65 41  1  0  0  0  0
 66 46  2  0  0  0  0
 67 25  1  0  0  0  0
 67 42  1  0  0  0  0
 68 26  1  0  0  0  0
 68 43  1  0  0  0  0
 69 24  1  0  0  0  0
 69 44  1  0  0  0  0
 70 29  1  0  0  0  0
 70 45  1  0  0  0  0
 71 38  1  0  0  0  0
 71 42  1  0  0  0  0
 72 39  1  0  0  0  0
 72 43  1  0  0  0  0
 73 40  1  0  0  0  0
 73 45  1  0  0  0  0
 74 44  1  0  0  0  0
 74 46  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034536 (Araloside B)

HMDB0034536
     RDKit          3D
Araloside B
156164  0  0  0  0  0  0  0  0999 V2000
    7.8472    1.9461   -2.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7434    0.8835   -1.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755    1.2806   -2.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3620   -0.4006   -2.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4096   -1.4978   -2.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944   -1.5457   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2473   -1.8458    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2998   -2.9421    0.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3674   -1.0663    0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5240   -1.4481    1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7994   -0.6649    2.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6730    0.3628    1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7657    0.1746    2.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4364   -1.0358    2.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1933    0.6637    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4019    1.3794    0.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4504   -0.5057   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8201   -0.7922   -0.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6544   -1.7177    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4567   -2.7944    0.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1129   -2.7556   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977   -2.4670    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148   -1.2902   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026   -1.5722   -1.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0002   -0.0721   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696    1.0641   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106    1.3486   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542    0.0849   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351    0.1241   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325   -0.3859   -1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847    1.5177    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567    1.8350    1.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697    0.8942    1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761    1.2057    1.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5893    1.8838    1.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8599    3.0638    1.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0407    2.6284   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965    3.8126   -0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7460    4.9926   -0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9218    3.6314   -2.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2954    1.8667   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3606    2.6191   -0.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9086    2.1874   -1.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1901    1.7152   -1.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0276    2.8104   -1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4839    2.5055   -1.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7769    1.6868   -2.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5616    3.5925   -2.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7646    4.9665   -2.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0828    3.3507   -2.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7001    3.0657   -4.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7221    1.0553    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7466   -0.3190    0.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9834   -0.8925    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0389   -1.7855    1.9323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1849   -2.5522    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0465   -3.7973    2.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9087   -4.5054    2.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0478   -2.9236    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2499   -3.2501   -0.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5065   -1.6267   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5738   -1.9120   -1.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9382    1.2681    2.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9153    0.1374    2.9989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401   -0.5267    1.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992   -1.2787    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -1.2400    2.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545   -0.7012    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131   -2.1373    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485   -2.2708    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266   -1.0102    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273   -0.5672    1.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457   -0.2638   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.8849   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4406    2.9559   -2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3835    1.9286   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5669    1.6591   -2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1025    2.1230   -2.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036    0.4634   -3.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1869    1.7588   -3.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3958   -0.5484   -1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4294   -0.3495   -3.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786   -1.4398   -2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9293   -2.4640   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2840   -2.4776    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1243    1.2908    2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2945    0.1290    4.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4656    1.0265    3.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9008   -1.8061    3.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4960    1.4048    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2133    2.3594    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1435   -0.1925   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3982   -0.0474   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1490   -2.1491   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0118   -3.1395   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113   -3.3065   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5917   -3.5511    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910   -3.4038    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013   -2.4095    1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699   -2.3757   -2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -0.6949   -2.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929   -1.9461   -1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783    1.9612    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    2.0316   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    1.8797    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836   -0.1379   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447    0.1631   -1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798   -0.0604   -2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609   -1.4655   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733    1.7070   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711    2.3132   -0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497    2.8514    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5584    1.7806    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764    1.1767    2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161    2.1637    3.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    2.0168   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1611    2.7324   -2.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1162    1.1018   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4042    1.3012   -2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8259    3.4540   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8577    2.0524   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0277    3.4867   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5447    1.1357   -2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0302    3.1942   -3.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1922    5.3092   -3.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5284    4.2576   -2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1540    2.2037   -4.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8054    1.3018    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7269   -0.0864    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0743   -1.9728    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9693   -4.4023    2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8916   -3.4574    3.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2912   -4.7002    2.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3325   -3.7550    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1184   -3.5972   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3622   -1.0685   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1482   -2.8083   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5076    2.0251    2.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2329    0.2864    3.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882   -1.0871    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891   -1.1173   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725   -2.3964    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250   -1.1098    3.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765   -2.3088    2.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299   -0.7832    3.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170   -0.3739    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531   -2.6495    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468   -2.6770    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4994   -2.8742    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719   -2.9436   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9494   -1.3003    2.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    0.4212    2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531   -0.5503    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6582   -0.3182    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8692    1.8936   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2252    0.8720    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 37 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 45 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 41 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 56 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 52 63  1  0
 63 64  1  0
 33 65  1  0
 65 66  1  0
 65 67  1  0
 65 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 25 73  1  0
 73 74  1  0
 74  2  1  0
 73  6  1  0
 19 10  1  0
 71 23  1  0
 71 28  1  0
 68 29  1  0
 63 35  1  0
 50 43  1  0
 61 54  1  0
  1 75  1  0
  1 76  1  0
  1 77  1  0
  3 78  1  0
  3 79  1  0
  3 80  1  0
  4 81  1  0
  4 82  1  0
  5 83  1  0
  5 84  1  0
 10 85  1  0
 12 86  1  0
 13 87  1  0
 13 88  1  0
 14 89  1  0
 15 90  1  0
 16 91  1  0
 17 92  1  0
 18 93  1  0
 19 94  1  0
 20 95  1  0
 21 96  1  0
 21 97  1  0
 22 98  1  0
 22 99  1  0
 24100  1  0
 24101  1  0
 24102  1  0
 26103  1  0
 27104  1  0
 27105  1  0
 28106  1  0
 30107  1  0
 30108  1  0
 30109  1  0
 31110  1  0
 31111  1  0
 32112  1  0
 32113  1  0
 33114  1  0
 35115  1  0
 37116  1  0
 40117  1  0
 41118  1  0
 43119  1  0
 45120  1  0
 46121  1  0
 46122  1  0
 47123  1  0
 48124  1  0
 49125  1  0
 50126  1  0
 51127  1  0
 52128  1  0
 54129  1  0
 56130  1  0
 57131  1  0
 57132  1  0
 58133  1  0
 59134  1  0
 60135  1  0
 61136  1  0
 62137  1  0
 63138  1  0
 64139  1  0
 66140  1  0
 66141  1  0
 66142  1  0
 67143  1  0
 67144  1  0
 67145  1  0
 68146  1  0
 69147  1  0
 69148  1  0
 70149  1  0
 70150  1  0
 72151  1  0
 72152  1  0
 72153  1  0
 73154  1  0
 74155  1  0
 74156  1  0
M  END
Download

3D SDF for HMDB0034536 (Araloside B)


  Mrv0541 05061307522D          

 74 82  0  0  0  0            999 V2000
    9.5283    2.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677    2.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414   -2.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808   -2.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4257   -0.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691   -1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8661   -0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8546    0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1401    0.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1401   -2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -0.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7112   -0.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8546   -1.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7125    1.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2835   -0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7125    0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9980   -0.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2836    1.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8559   -2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940    0.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218    2.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691    0.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2836    0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8559   -1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8735    1.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369    1.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4257   -1.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1402   -0.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -1.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5704   -0.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    1.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5704   -0.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431    0.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8559    0.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678   -0.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533   -0.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389   -0.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389   -1.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244   -2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678    0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    0.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1414   -0.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678   -1.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7125   -0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9980    2.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7112   -2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4257   -0.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691   -0.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8546   -0.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9981    0.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5704   -2.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0295    0.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    3.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2849   -1.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    2.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730    2.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2849    0.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    0.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8559    1.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823   -0.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244   -2.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -1.6925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7125   -0.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215    0.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918    0.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1415   -0.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823   -2.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533    0.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244   -0.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533   -2.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4270    0.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 22  8  2  0  0  0  0
 23 18  1  0  0  0  0
 23 22  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 10  1  0  0  0  0
 28  9  1  0  0  0  0
 29 11  1  0  0  0  0
 30 24  1  0  0  0  0
 31 25  1  0  0  0  0
 32 26  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 34  1  0  0  0  0
 43 35  1  0  0  0  0
 44 36  1  0  0  0  0
 45 37  1  0  0  0  0
 47  1  1  0  0  0  0
 47  2  1  0  0  0  0
 47 14  1  0  0  0  0
 47 18  1  0  0  0  0
 48  3  1  0  0  0  0
 48  4  1  0  0  0  0
 48 27  1  0  0  0  0
 48 29  1  0  0  0  0
 49  5  1  0  0  0  0
 49 12  1  0  0  0  0
 49 27  1  0  0  0  0
 49 28  1  0  0  0  0
 50  6  1  0  0  0  0
 50 15  1  0  0  0  0
 50 22  1  0  0  0  0
 51  7  1  0  0  0  0
 51 13  1  0  0  0  0
 51 28  1  0  0  0  0
 51 50  1  0  0  0  0
 52 16  1  0  0  0  0
 52 17  1  0  0  0  0
 52 23  1  0  0  0  0
 52 46  1  0  0  0  0
 53 19  1  0  0  0  0
 54 20  1  0  0  0  0
 55 21  1  0  0  0  0
 56 30  1  0  0  0  0
 57 31  1  0  0  0  0
 58 32  1  0  0  0  0
 59 33  1  0  0  0  0
 60 34  1  0  0  0  0
 61 35  1  0  0  0  0
 62 36  1  0  0  0  0
 63 37  1  0  0  0  0
 64 41  2  0  0  0  0
 65 41  1  0  0  0  0
 66 46  2  0  0  0  0
 67 25  1  0  0  0  0
 67 42  1  0  0  0  0
 68 26  1  0  0  0  0
 68 43  1  0  0  0  0
 69 24  1  0  0  0  0
 69 44  1  0  0  0  0
 70 29  1  0  0  0  0
 70 45  1  0  0  0  0
 71 38  1  0  0  0  0
 71 42  1  0  0  0  0
 72 39  1  0  0  0  0
 72 43  1  0  0  0  0
 73 40  1  0  0  0  0
 73 45  1  0  0  0  0
 74 44  1  0  0  0  0
 74 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034536

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OC(CO)C(O)C7O)C(OC7OC(CO)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C52H82O22/c1-47(2)14-16-52(46(66)74-44-36(62)33(59)30(56)24(19-53)69-44)17-15-50(6)22(23(52)18-47)8-9-28-49(5)12-11-29(48(3,4)27(49)10-13-51(28,50)7)70-45-37(63)38(71-42-34(60)31(57)25(20-54)67-42)39(40(73-45)41(64)65)72-43-35(61)32(58)26(21-55)68-43/h8,23-40,42-45,53-63H,9-21H2,1-7H3,(H,64,65)

> <INCHI_KEY>
GNGCEHDGLXJQOH-UHFFFAOYSA-N

> <FORMULA>
C52H82O22

> <MOLECULAR_WEIGHT>
1059.1943

> <EXACT_MASS>
1058.529774308

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
111.27631986749395

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-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-bis({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy})-5-hydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
0.5952028249999989

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.713667671228256

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.437938782640614

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6792661626571794

> <JCHEM_POLAR_SURFACE_AREA>
350.7400000000001

> <JCHEM_REFRACTIVITY>
251.23800000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.65e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034536 (Araloside B)

HMDB0034536
     RDKit          3D
Araloside B
156164  0  0  0  0  0  0  0  0999 V2000
    7.8472    1.9461   -2.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7434    0.8835   -1.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6755    1.2806   -2.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3620   -0.4006   -2.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4096   -1.4978   -2.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944   -1.5457   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2473   -1.8458    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2998   -2.9421    0.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3674   -1.0663    0.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5240   -1.4481    1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7994   -0.6649    2.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6730    0.3628    1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7657    0.1746    2.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4364   -1.0358    2.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1933    0.6637    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4019    1.3794    0.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4504   -0.5057   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8201   -0.7922   -0.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6544   -1.7177    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4567   -2.7944    0.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1129   -2.7556   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977   -2.4670    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148   -1.2902   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026   -1.5722   -1.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0002   -0.0721   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696    1.0641   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106    1.3486   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542    0.0849   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351    0.1241   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325   -0.3859   -1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8847    1.5177    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567    1.8350    1.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697    0.8942    1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761    1.2057    1.2572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5893    1.8838    1.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8599    3.0638    1.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0407    2.6284   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965    3.8126   -0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7460    4.9926   -0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9218    3.6314   -2.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2954    1.8667   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3606    2.6191   -0.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9086    2.1874   -1.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1901    1.7152   -1.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0276    2.8104   -1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4839    2.5055   -1.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7769    1.6868   -2.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5616    3.5925   -2.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7646    4.9665   -2.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0828    3.3507   -2.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7001    3.0657   -4.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7221    1.0553    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7466   -0.3190    0.7117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9834   -0.8925    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0389   -1.7855    1.9323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1849   -2.5522    1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0465   -3.7973    2.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9087   -4.5054    2.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0478   -2.9236    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2499   -3.2501   -0.3194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5065   -1.6267   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5738   -1.9120   -1.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9382    1.2681    2.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9153    0.1374    2.9989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401   -0.5267    1.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992   -1.2787    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -1.2400    2.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545   -0.7012    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131   -2.1373    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485   -2.2708    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266   -1.0102    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273   -0.5672    1.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457   -0.2638   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.8849   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4406    2.9559   -2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3835    1.9286   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5669    1.6591   -2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1025    2.1230   -2.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036    0.4634   -3.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1869    1.7588   -3.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3958   -0.5484   -1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4294   -0.3495   -3.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786   -1.4398   -2.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9293   -2.4640   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2840   -2.4776    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1243    1.2908    2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2945    0.1290    4.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4656    1.0265    3.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9008   -1.8061    3.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4960    1.4048    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2133    2.3594    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1435   -0.1925   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3982   -0.0474   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1490   -2.1491   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0118   -3.1395   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113   -3.3065   -1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5917   -3.5511    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910   -3.4038    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013   -2.4095    1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699   -2.3757   -2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049   -0.6949   -2.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929   -1.9461   -1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783    1.9612    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7182    2.0316   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    1.8797    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836   -0.1379   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447    0.1631   -1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798   -0.0604   -2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609   -1.4655   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733    1.7070   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711    2.3132   -0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497    2.8514    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5584    1.7806    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764    1.1767    2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161    2.1637    3.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    2.0168   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1611    2.7324   -2.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1162    1.1018   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4042    1.3012   -2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8259    3.4540   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8577    2.0524   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0277    3.4867   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5447    1.1357   -2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0302    3.1942   -3.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1922    5.3092   -3.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5284    4.2576   -2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1540    2.2037   -4.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8054    1.3018    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7269   -0.0864    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0743   -1.9728    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9693   -4.4023    2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8916   -3.4574    3.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2912   -4.7002    2.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3325   -3.7550    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1184   -3.5972   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3622   -1.0685   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1482   -2.8083   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5076    2.0251    2.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2329    0.2864    3.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882   -1.0871    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891   -1.1173   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725   -2.3964    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250   -1.1098    3.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765   -2.3088    2.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299   -0.7832    3.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170   -0.3739    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531   -2.6495    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468   -2.6770    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4994   -2.8742    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719   -2.9436   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9494   -1.3003    2.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    0.4212    2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531   -0.5503    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6582   -0.3182    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8692    1.8936   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2252    0.8720    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 37 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 45 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 41 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 56 59  1  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 52 63  1  0
 63 64  1  0
 33 65  1  0
 65 66  1  0
 65 67  1  0
 65 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 25 73  1  0
 73 74  1  0
 74  2  1  0
 73  6  1  0
 19 10  1  0
 71 23  1  0
 71 28  1  0
 68 29  1  0
 63 35  1  0
 50 43  1  0
 61 54  1  0
  1 75  1  0
  1 76  1  0
  1 77  1  0
  3 78  1  0
  3 79  1  0
  3 80  1  0
  4 81  1  0
  4 82  1  0
  5 83  1  0
  5 84  1  0
 10 85  1  0
 12 86  1  0
 13 87  1  0
 13 88  1  0
 14 89  1  0
 15 90  1  0
 16 91  1  0
 17 92  1  0
 18 93  1  0
 19 94  1  0
 20 95  1  0
 21 96  1  0
 21 97  1  0
 22 98  1  0
 22 99  1  0
 24100  1  0
 24101  1  0
 24102  1  0
 26103  1  0
 27104  1  0
 27105  1  0
 28106  1  0
 30107  1  0
 30108  1  0
 30109  1  0
 31110  1  0
 31111  1  0
 32112  1  0
 32113  1  0
 33114  1  0
 35115  1  0
 37116  1  0
 40117  1  0
 41118  1  0
 43119  1  0
 45120  1  0
 46121  1  0
 46122  1  0
 47123  1  0
 48124  1  0
 49125  1  0
 50126  1  0
 51127  1  0
 52128  1  0
 54129  1  0
 56130  1  0
 57131  1  0
 57132  1  0
 58133  1  0
 59134  1  0
 60135  1  0
 61136  1  0
 62137  1  0
 63138  1  0
 64139  1  0
 66140  1  0
 66141  1  0
 66142  1  0
 67143  1  0
 67144  1  0
 67145  1  0
 68146  1  0
 69147  1  0
 69148  1  0
 70149  1  0
 70150  1  0
 72151  1  0
 72152  1  0
 72153  1  0
 73154  1  0
 74155  1  0
 74156  1  0
M  END
Download

PDB for HMDB0034536 (Araloside B)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      17.786   4.950   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.806   4.950   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.784  -5.109   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.804  -5.109   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.128  -0.079   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.129  -2.389   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.817  -0.221   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.795   1.461   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.462   0.691   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.462  -3.929   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.461  -1.619   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.794  -0.849   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.795  -3.159   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.130   3.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.463  -1.619   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.130   1.461   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.796  -0.849   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.463   3.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.131  -3.929   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.762   1.818   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.467   4.306   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.129   0.691   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.463   1.461   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.131  -2.389   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.231   1.979   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.562   3.061   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.128  -3.159   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.462  -0.849   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.461  -3.159   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.465  -1.619   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.461   3.312   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.022   3.061   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.465  -0.079   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.954   2.992   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.454   1.596   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.131   0.691   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.793  -1.619   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.459  -0.849   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.126  -1.619   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.126  -3.159   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.792  -3.929   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.793   1.461   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.792   0.691   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.797  -0.079   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.793  -3.159   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.130  -0.079   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.796   3.771   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.794  -3.929   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.128  -1.619   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.129  -0.849   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.795  -1.619   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.796   0.691   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      23.465  -4.699   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       9.388   0.411   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       1.841   5.713   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      24.798  -2.389   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       7.087   4.719   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -0.883   4.306   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      24.798   0.691   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       3.810   4.023   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -1.918   1.120   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      22.131   2.231   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       6.127  -0.849   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       0.792  -5.469   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -0.542  -3.159   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      18.130  -1.619   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       6.200   0.834   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       2.038   1.596   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      20.797  -1.619   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       6.127  -3.929   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       3.459   0.691   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       0.792  -0.849   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       3.459  -3.929   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      19.464   0.691   0.000  0.00  0.00           O+0
CONECT    1   47                                                            
CONECT    2   47                                                            
CONECT    3   48                                                            
CONECT    4   48                                                            
CONECT    5   49                                                            
CONECT    6   50                                                            
CONECT    7   51                                                            
CONECT    8    9   22                                                       
CONECT    9    8   28                                                       
CONECT   10   13   27                                                       
CONECT   11   12   29                                                       
CONECT   12   11   49                                                       
CONECT   13   10   51                                                       
CONECT   14   16   47                                                       
CONECT   15   17   50                                                       
CONECT   16   14   52                                                       
CONECT   17   15   52                                                       
CONECT   18   23   47                                                       
CONECT   19   24   53                                                       
CONECT   20   25   54                                                       
CONECT   21   26   55                                                       
CONECT   22    8   23   50                                                  
CONECT   23   18   22   52                                                  
CONECT   24   19   30   69                                                  
CONECT   25   20   31   67                                                  
CONECT   26   21   32   68                                                  
CONECT   27   10   48   49                                                  
CONECT   28    9   49   51                                                  
CONECT   29   11   48   70                                                  
CONECT   30   24   33   56                                                  
CONECT   31   25   34   57                                                  
CONECT   32   26   35   58                                                  
CONECT   33   30   36   59                                                  
CONECT   34   31   42   60                                                  
CONECT   35   32   43   61                                                  
CONECT   36   33   44   62                                                  
CONECT   37   38   45   63                                                  
CONECT   38   37   39   71                                                  
CONECT   39   38   40   72                                                  
CONECT   40   39   41   73                                                  
CONECT   41   40   64   65                                                  
CONECT   42   34   67   71                                                  
CONECT   43   35   68   72                                                  
CONECT   44   36   69   74                                                  
CONECT   45   37   70   73                                                  
CONECT   46   52   66   74                                                  
CONECT   47    1    2   14   18                                             
CONECT   48    3    4   27   29                                             
CONECT   49    5   12   27   28                                             
CONECT   50    6   15   22   51                                             
CONECT   51    7   13   28   50                                             
CONECT   52   16   17   23   46                                             
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   30                                                            
CONECT   57   31                                                            
CONECT   58   32                                                            
CONECT   59   33                                                            
CONECT   60   34                                                            
CONECT   61   35                                                            
CONECT   62   36                                                            
CONECT   63   37                                                            
CONECT   64   41                                                            
CONECT   65   41                                                            
CONECT   66   46                                                            
CONECT   67   25   42                                                       
CONECT   68   26   43                                                       
CONECT   69   24   44                                                       
CONECT   70   29   45                                                       
CONECT   71   38   42                                                       
CONECT   72   39   43                                                       
CONECT   73   40   45                                                       
CONECT   74   44   46                                                       
MASTER        0    0    0    0    0    0    0    0   74    0  164    0
END
Download

3D PDB for HMDB0034536 (Araloside B)

COMPND    HMDB0034536
HETATM    1  C1  UNL     1       7.847   1.946  -2.002  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.743   0.883  -1.894  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.675   1.281  -2.883  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.362  -0.401  -2.332  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.410  -1.498  -2.013  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.994  -1.546  -0.551  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.247  -1.846   0.194  1.00  0.00           C  
HETATM    8  O1  UNL     1       7.300  -2.942   0.840  1.00  0.00           O  
HETATM    9  O2  UNL     1       8.367  -1.066   0.265  1.00  0.00           O  
HETATM   10  C8  UNL     1       9.524  -1.448   1.004  1.00  0.00           C  
HETATM   11  O3  UNL     1       9.799  -0.665   2.076  1.00  0.00           O  
HETATM   12  C9  UNL     1      10.673   0.363   1.946  1.00  0.00           C  
HETATM   13  C10 UNL     1      11.766   0.175   2.995  1.00  0.00           C  
HETATM   14  O4  UNL     1      12.436  -1.036   2.831  1.00  0.00           O  
HETATM   15  C11 UNL     1      11.193   0.664   0.593  1.00  0.00           C  
HETATM   16  O5  UNL     1      12.402   1.379   0.745  1.00  0.00           O  
HETATM   17  C12 UNL     1      11.450  -0.506  -0.287  1.00  0.00           C  
HETATM   18  O6  UNL     1      12.820  -0.792  -0.425  1.00  0.00           O  
HETATM   19  C13 UNL     1      10.654  -1.718   0.047  1.00  0.00           C  
HETATM   20  O7  UNL     1      11.457  -2.794   0.491  1.00  0.00           O  
HETATM   21  C14 UNL     1       5.113  -2.756  -0.373  1.00  0.00           C  
HETATM   22  C15 UNL     1       3.798  -2.467   0.290  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.115  -1.290  -0.303  1.00  0.00           C  
HETATM   24  C17 UNL     1       2.803  -1.572  -1.728  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.000  -0.072  -0.115  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.370   1.064  -0.016  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.911   1.349  -0.059  1.00  0.00           C  
HETATM   28  C21 UNL     1       1.154   0.085  -0.288  1.00  0.00           C  
HETATM   29  C22 UNL     1      -0.335   0.124  -0.121  1.00  0.00           C  
HETATM   30  C23 UNL     1      -0.932  -0.386  -1.447  1.00  0.00           C  
HETATM   31  C24 UNL     1      -0.885   1.518   0.015  1.00  0.00           C  
HETATM   32  C25 UNL     1      -1.357   1.835   1.390  1.00  0.00           C  
HETATM   33  C26 UNL     1      -2.470   0.894   1.855  1.00  0.00           C  
HETATM   34  O8  UNL     1      -3.676   1.206   1.257  1.00  0.00           O  
HETATM   35  C27 UNL     1      -4.589   1.884   1.997  1.00  0.00           C  
HETATM   36  O9  UNL     1      -4.860   3.064   1.256  1.00  0.00           O  
HETATM   37  C28 UNL     1      -5.041   2.628  -0.061  1.00  0.00           C  
HETATM   38  C29 UNL     1      -4.897   3.813  -0.938  1.00  0.00           C  
HETATM   39  O10 UNL     1      -4.746   4.993  -0.519  1.00  0.00           O  
HETATM   40  O11 UNL     1      -4.922   3.631  -2.305  1.00  0.00           O  
HETATM   41  C30 UNL     1      -6.295   1.867  -0.259  1.00  0.00           C  
HETATM   42  O12 UNL     1      -7.361   2.619  -0.749  1.00  0.00           O  
HETATM   43  C31 UNL     1      -7.909   2.187  -1.932  1.00  0.00           C  
HETATM   44  O13 UNL     1      -9.190   1.715  -1.592  1.00  0.00           O  
HETATM   45  C32 UNL     1     -10.028   2.810  -1.691  1.00  0.00           C  
HETATM   46  C33 UNL     1     -11.484   2.505  -1.717  1.00  0.00           C  
HETATM   47  O14 UNL     1     -11.777   1.687  -2.808  1.00  0.00           O  
HETATM   48  C34 UNL     1      -9.562   3.592  -2.884  1.00  0.00           C  
HETATM   49  O15 UNL     1      -9.765   4.966  -2.765  1.00  0.00           O  
HETATM   50  C35 UNL     1      -8.083   3.351  -2.854  1.00  0.00           C  
HETATM   51  O16 UNL     1      -7.700   3.066  -4.165  1.00  0.00           O  
HETATM   52  C36 UNL     1      -6.722   1.055   0.947  1.00  0.00           C  
HETATM   53  O17 UNL     1      -6.747  -0.319   0.712  1.00  0.00           O  
HETATM   54  C37 UNL     1      -7.983  -0.892   0.858  1.00  0.00           C  
HETATM   55  O18 UNL     1      -8.039  -1.785   1.932  1.00  0.00           O  
HETATM   56  C38 UNL     1      -9.185  -2.552   1.728  1.00  0.00           C  
HETATM   57  C39 UNL     1      -9.047  -3.797   2.600  1.00  0.00           C  
HETATM   58  O19 UNL     1      -7.909  -4.505   2.226  1.00  0.00           O  
HETATM   59  C40 UNL     1      -9.048  -2.924   0.271  1.00  0.00           C  
HETATM   60  O20 UNL     1     -10.250  -3.250  -0.319  1.00  0.00           O  
HETATM   61  C41 UNL     1      -8.506  -1.627  -0.331  1.00  0.00           C  
HETATM   62  O21 UNL     1      -7.574  -1.912  -1.300  1.00  0.00           O  
HETATM   63  C42 UNL     1      -5.938   1.268   2.184  1.00  0.00           C  
HETATM   64  O22 UNL     1      -5.915   0.137   2.999  1.00  0.00           O  
HETATM   65  C43 UNL     1      -2.140  -0.527   1.572  1.00  0.00           C  
HETATM   66  C44 UNL     1      -3.199  -1.279   0.807  1.00  0.00           C  
HETATM   67  C45 UNL     1      -2.097  -1.240   2.943  1.00  0.00           C  
HETATM   68  C46 UNL     1      -0.755  -0.701   1.026  1.00  0.00           C  
HETATM   69  C47 UNL     1      -0.413  -2.137   0.818  1.00  0.00           C  
HETATM   70  C48 UNL     1       1.049  -2.271   0.553  1.00  0.00           C  
HETATM   71  C49 UNL     1       1.827  -1.010   0.500  1.00  0.00           C  
HETATM   72  C50 UNL     1       2.327  -0.567   1.857  1.00  0.00           C  
HETATM   73  C51 UNL     1       5.446  -0.264  -0.032  1.00  0.00           C  
HETATM   74  C52 UNL     1       6.278   0.885  -0.483  1.00  0.00           C  
HETATM   75  H1  UNL     1       7.441   2.956  -2.123  1.00  0.00           H  
HETATM   76  H2  UNL     1       8.384   1.929  -1.031  1.00  0.00           H  
HETATM   77  H3  UNL     1       8.567   1.659  -2.781  1.00  0.00           H  
HETATM   78  H4  UNL     1       5.102   2.123  -2.391  1.00  0.00           H  
HETATM   79  H5  UNL     1       5.004   0.463  -3.143  1.00  0.00           H  
HETATM   80  H6  UNL     1       6.187   1.759  -3.751  1.00  0.00           H  
HETATM   81  H7  UNL     1       8.396  -0.548  -1.997  1.00  0.00           H  
HETATM   82  H8  UNL     1       7.429  -0.349  -3.459  1.00  0.00           H  
HETATM   83  H9  UNL     1       5.579  -1.440  -2.716  1.00  0.00           H  
HETATM   84  H10 UNL     1       6.929  -2.464  -2.216  1.00  0.00           H  
HETATM   85  H11 UNL     1       9.284  -2.478   1.441  1.00  0.00           H  
HETATM   86  H12 UNL     1      10.124   1.291   2.302  1.00  0.00           H  
HETATM   87  H13 UNL     1      11.294   0.129   4.011  1.00  0.00           H  
HETATM   88  H14 UNL     1      12.466   1.026   3.032  1.00  0.00           H  
HETATM   89  H15 UNL     1      11.901  -1.806   3.188  1.00  0.00           H  
HETATM   90  H16 UNL     1      10.496   1.405   0.101  1.00  0.00           H  
HETATM   91  H17 UNL     1      12.213   2.359   0.831  1.00  0.00           H  
HETATM   92  H18 UNL     1      11.144  -0.193  -1.333  1.00  0.00           H  
HETATM   93  H19 UNL     1      13.398  -0.047  -0.169  1.00  0.00           H  
HETATM   94  H20 UNL     1      10.149  -2.149  -0.874  1.00  0.00           H  
HETATM   95  H21 UNL     1      12.012  -3.139  -0.240  1.00  0.00           H  
HETATM   96  H22 UNL     1       5.011  -3.307  -1.353  1.00  0.00           H  
HETATM   97  H23 UNL     1       5.592  -3.551   0.283  1.00  0.00           H  
HETATM   98  H24 UNL     1       3.191  -3.404   0.178  1.00  0.00           H  
HETATM   99  H25 UNL     1       4.001  -2.410   1.380  1.00  0.00           H  
HETATM  100  H26 UNL     1       3.470  -2.376  -2.179  1.00  0.00           H  
HETATM  101  H27 UNL     1       3.005  -0.695  -2.411  1.00  0.00           H  
HETATM  102  H28 UNL     1       1.793  -1.946  -1.951  1.00  0.00           H  
HETATM  103  H29 UNL     1       3.978   1.961   0.126  1.00  0.00           H  
HETATM  104  H30 UNL     1       1.718   2.032  -0.943  1.00  0.00           H  
HETATM  105  H31 UNL     1       1.662   1.880   0.885  1.00  0.00           H  
HETATM  106  H32 UNL     1       1.384  -0.138  -1.380  1.00  0.00           H  
HETATM  107  H33 UNL     1      -1.845   0.163  -1.734  1.00  0.00           H  
HETATM  108  H34 UNL     1      -0.180  -0.060  -2.229  1.00  0.00           H  
HETATM  109  H35 UNL     1      -0.961  -1.466  -1.521  1.00  0.00           H  
HETATM  110  H36 UNL     1      -1.773   1.707  -0.659  1.00  0.00           H  
HETATM  111  H37 UNL     1      -0.171   2.313  -0.281  1.00  0.00           H  
HETATM  112  H38 UNL     1      -1.750   2.851   1.394  1.00  0.00           H  
HETATM  113  H39 UNL     1      -0.558   1.781   2.155  1.00  0.00           H  
HETATM  114  H40 UNL     1      -2.576   1.177   2.923  1.00  0.00           H  
HETATM  115  H41 UNL     1      -4.216   2.164   3.017  1.00  0.00           H  
HETATM  116  H42 UNL     1      -4.117   2.017  -0.298  1.00  0.00           H  
HETATM  117  H43 UNL     1      -5.161   2.732  -2.677  1.00  0.00           H  
HETATM  118  H44 UNL     1      -6.116   1.102  -1.040  1.00  0.00           H  
HETATM  119  H45 UNL     1      -7.404   1.301  -2.363  1.00  0.00           H  
HETATM  120  H46 UNL     1      -9.826   3.454  -0.786  1.00  0.00           H  
HETATM  121  H47 UNL     1     -11.858   2.052  -0.780  1.00  0.00           H  
HETATM  122  H48 UNL     1     -12.028   3.487  -1.833  1.00  0.00           H  
HETATM  123  H49 UNL     1     -12.545   1.136  -2.558  1.00  0.00           H  
HETATM  124  H50 UNL     1     -10.030   3.194  -3.801  1.00  0.00           H  
HETATM  125  H51 UNL     1     -10.192   5.309  -3.614  1.00  0.00           H  
HETATM  126  H52 UNL     1      -7.528   4.258  -2.523  1.00  0.00           H  
HETATM  127  H53 UNL     1      -8.154   2.204  -4.398  1.00  0.00           H  
HETATM  128  H54 UNL     1      -7.805   1.302   1.191  1.00  0.00           H  
HETATM  129  H55 UNL     1      -8.727  -0.086   1.128  1.00  0.00           H  
HETATM  130  H56 UNL     1     -10.074  -1.973   1.966  1.00  0.00           H  
HETATM  131  H57 UNL     1      -9.969  -4.402   2.498  1.00  0.00           H  
HETATM  132  H58 UNL     1      -8.892  -3.457   3.655  1.00  0.00           H  
HETATM  133  H59 UNL     1      -7.291  -4.700   2.950  1.00  0.00           H  
HETATM  134  H60 UNL     1      -8.332  -3.755   0.161  1.00  0.00           H  
HETATM  135  H61 UNL     1     -10.118  -3.597  -1.238  1.00  0.00           H  
HETATM  136  H62 UNL     1      -9.362  -1.069  -0.810  1.00  0.00           H  
HETATM  137  H63 UNL     1      -7.148  -2.808  -1.117  1.00  0.00           H  
HETATM  138  H64 UNL     1      -6.508   2.025   2.822  1.00  0.00           H  
HETATM  139  H65 UNL     1      -5.233   0.286   3.697  1.00  0.00           H  
HETATM  140  H66 UNL     1      -4.188  -1.087   1.269  1.00  0.00           H  
HETATM  141  H67 UNL     1      -3.189  -1.117  -0.280  1.00  0.00           H  
HETATM  142  H68 UNL     1      -3.072  -2.396   0.932  1.00  0.00           H  
HETATM  143  H69 UNL     1      -1.125  -1.110   3.415  1.00  0.00           H  
HETATM  144  H70 UNL     1      -2.376  -2.309   2.815  1.00  0.00           H  
HETATM  145  H71 UNL     1      -2.930  -0.783   3.530  1.00  0.00           H  
HETATM  146  H72 UNL     1      -0.117  -0.374   1.909  1.00  0.00           H  
HETATM  147  H73 UNL     1      -0.653  -2.650   1.803  1.00  0.00           H  
HETATM  148  H74 UNL     1      -1.047  -2.677   0.088  1.00  0.00           H  
HETATM  149  H75 UNL     1       1.499  -2.874   1.403  1.00  0.00           H  
HETATM  150  H76 UNL     1       1.172  -2.944  -0.324  1.00  0.00           H  
HETATM  151  H77 UNL     1       1.949  -1.300   2.633  1.00  0.00           H  
HETATM  152  H78 UNL     1       2.036   0.421   2.185  1.00  0.00           H  
HETATM  153  H79 UNL     1       3.453  -0.550   1.888  1.00  0.00           H  
HETATM  154  H80 UNL     1       5.658  -0.318   1.097  1.00  0.00           H  
HETATM  155  H81 UNL     1       5.869   1.894  -0.267  1.00  0.00           H  
HETATM  156  H82 UNL     1       7.225   0.872   0.138  1.00  0.00           H  
CONECT    1    2   75   76   77
CONECT    2    3    4   74
CONECT    3   78   79   80
CONECT    4    5   81   82
CONECT    5    6   83   84
CONECT    6    7   21   73
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   19   85
CONECT   11   12
CONECT   12   13   15   86
CONECT   13   14   87   88
CONECT   14   89
CONECT   15   16   17   90
CONECT   16   91
CONECT   17   18   19   92
CONECT   18   93
CONECT   19   20   94
CONECT   20   95
CONECT   21   22   96   97
CONECT   22   23   98   99
CONECT   23   24   25   71
CONECT   24  100  101  102
CONECT   25   26   26   73
CONECT   26   27  103
CONECT   27   28  104  105
CONECT   28   29   71  106
CONECT   29   30   31   68
CONECT   30  107  108  109
CONECT   31   32  110  111
CONECT   32   33  112  113
CONECT   33   34   65  114
CONECT   34   35
CONECT   35   36   63  115
CONECT   36   37
CONECT   37   38   41  116
CONECT   38   39   39   40
CONECT   40  117
CONECT   41   42   52  118
CONECT   42   43
CONECT   43   44   50  119
CONECT   44   45
CONECT   45   46   48  120
CONECT   46   47  121  122
CONECT   47  123
CONECT   48   49   50  124
CONECT   49  125
CONECT   50   51  126
CONECT   51  127
CONECT   52   53   63  128
CONECT   53   54
CONECT   54   55   61  129
CONECT   55   56
CONECT   56   57   59  130
CONECT   57   58  131  132
CONECT   58  133
CONECT   59   60   61  134
CONECT   60  135
CONECT   61   62  136
CONECT   62  137
CONECT   63   64  138
CONECT   64  139
CONECT   65   66   67   68
CONECT   66  140  141  142
CONECT   67  143  144  145
CONECT   68   69  146
CONECT   69   70  147  148
CONECT   70   71  149  150
CONECT   71   72
CONECT   72  151  152  153
CONECT   73   74  154
CONECT   74  155  156
END
Download

SMILES for HMDB0034536 (Araloside B)

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OC(CO)C(O)C7O)C(OC7OC(CO)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
Download

INCHI for HMDB0034536 (Araloside B)

InChI=1S/C52H82O22/c1-47(2)14-16-52(46(66)74-44-36(62)33(59)30(56)24(19-53)69-44)17-15-50(6)22(23(52)18-47)8-9-28-49(5)12-11-29(48(3,4)27(49)10-13-51(28,50)7)70-45-37(63)38(71-42-34(60)31(57)25(20-54)67-42)39(40(73-45)41(64)65)72-43-35(61)32(58)26(21-55)68-43/h8,23-40,42-45,53-63H,9-21H2,1-7H3,(H,64,65)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Oleanoside CHMDB
6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-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-bis({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy})-5-hydroxyoxane-2-carboxylateGenerator
Chemical FormulaC52H82O22
Average Molecular Weight1059.1943
Monoisotopic Molecular Weight1058.529774308
IUPAC Name6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-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-bis({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy})-5-hydroxyoxane-2-carboxylic acid
Traditional Name6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-bis({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy})-5-hydroxyoxane-2-carboxylic acid
CAS Registry Number7518-23-2
SMILES
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(OC7OC(CO)C(O)C7O)C(OC7OC(CO)C(O)C7O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C52H82O22/c1-47(2)14-16-52(46(66)74-44-36(62)33(59)30(56)24(19-53)69-44)17-15-50(6)22(23(52)18-47)8-9-28-49(5)12-11-29(48(3,4)27(49)10-13-51(28,50)7)70-45-37(63)38(71-42-34(60)31(57)25(20-54)67-42)39(40(73-45)41(64)65)72-43-35(61)32(58)26(21-55)68-43/h8,23-40,42-45,53-63H,9-21H2,1-7H3,(H,64,65)
InChI KeyGNGCEHDGLXJQOH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Oligosaccharide
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Dicarboxylic acid or derivatives
  • Oxane
  • Pyran
  • Tetrahydrofuran
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Carbonyl group
  • Primary alcohol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.36 g/LALOGPS
logP1.64ALOGPS
logP0.6ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)3.44ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area350.74 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity251.24 m³·mol⁻¹ChemAxon
Polarizability111.28 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-351.39930932474
DeepCCS[M+Na]+325.41930932474
AllCCS[M+H]+319.732859911
AllCCS[M+H-H2O]+320.032859911
AllCCS[M+NH4]+319.332859911
AllCCS[M+Na]+319.232859911
AllCCS[M-H]-262.832859911
AllCCS[M+Na-2H]-269.032859911
AllCCS[M+HCOO]-275.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Araloside B 10V, Positive-QTOFsplash10-0bvi-4300405669-69f78cee8d1b3055031d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Araloside B 20V, Positive-QTOFsplash10-0cdi-1300506916-ee9a04db7f1b607fe8d32016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Araloside B 40V, Positive-QTOFsplash10-0bt9-1200502903-246d29b3c48b5ace52142016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Araloside B 10V, Negative-QTOFsplash10-0pdr-7300112189-eb88e7e0d6594760190a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Araloside B 20V, Negative-QTOFsplash10-0aor-6910118255-d2655bd96b5029cc6a092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Araloside B 40V, Negative-QTOFsplash10-02td-4900204132-6fe183fdabaa19bfbe6b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Araloside B 10V, Positive-QTOFsplash10-0a4i-9100101141-6bba1e5f26cfde130d962021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Araloside B 20V, Positive-QTOFsplash10-0ab9-8900300110-c5dcb50a36aa60a458862021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Araloside B 40V, Positive-QTOFsplash10-0990-9623010811-46ee67341342c725de3f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Araloside B 10V, Negative-QTOFsplash10-0a4i-9200000133-504efb2436c575164b392021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Araloside B 20V, Negative-QTOFsplash10-0a6r-9300000226-7527a8fd2a155cb2cd992021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Araloside B 40V, Negative-QTOFsplash10-052g-9400000421-936618708b4a9193ba842021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013038
KNApSAcK IDC00038484
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73092999
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1843811
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.