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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:39:42 UTC

Update Date

2022-03-07 02:56:28 UTC

HMDB ID

HMDB0040123

Secondary Accession Numbers

HMDB40123

Metabolite Identification

Common Name

Centellasaponin B

Description

Centellasaponin 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 significant number of articles have been published on Centellasaponin B.

Structure

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


  Mrv0541 02241211572D          

 58 64  0  0  0  0            999 V2000
    0.7123    3.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    3.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    1.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301    2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    3.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    3.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    0.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    1.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    4.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405   -0.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416   -1.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024    1.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024   -0.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9144   -1.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017   -1.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -1.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750    0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   -0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024    0.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024    1.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750    2.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -2.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423   -3.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -3.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   -3.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   -2.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -3.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024   -3.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -4.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -3.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 27  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
  4 21  1  0  0  0  0
  4 25  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 20  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 37  1  0  0  0  0
 34 35  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 43  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
 49 58  1  0  0  0  0
 50 51  1  0  0  0  0
 50 57  1  0  0  0  0
 51 52  1  0  0  0  0
 51 56  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

HMDB0040123
     RDKit          3D
Centellasaponin B
126132  0  0  0  0  0  0  0  0999 V2000
   -0.9647   -1.3203    5.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332   -0.9068    4.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    0.5325    4.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    1.1959    3.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    0.5734    1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    0.0817    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815    0.1362    2.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885   -0.4122    0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -0.8829   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -0.1923   -1.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9429   -0.3730   -1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631    0.2924   -2.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7867    0.1320   -2.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578    0.6273   -2.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3184   -0.3679   -1.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6456   -0.1655   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695   -1.2987   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5359   -1.1327   -0.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9708    1.1660   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3398    1.3591   -0.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2777    2.2856   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2095    3.2321   -1.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5822    1.6753   -2.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120    2.7549   -3.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3067   -1.8382   -1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0347   -2.1921   -0.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860   -2.7212   -1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -2.7541   -2.9978 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806   -2.3406   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -2.5403   -1.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996    1.5288    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690    2.0978    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351    1.0704    1.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175    1.4064    2.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448   -0.2078    1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -0.9553    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072   -0.6800   -0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9987    0.6641   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4102    0.7274   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9129    2.0798   -1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3916    0.0740   -2.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7689   -0.1107   -3.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6281   -1.0759   -4.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8008   -0.6055   -2.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0578   -0.1552   -2.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7180   -0.2035   -0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6006    0.9140   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2870   -1.4399   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4604   -2.5131   -0.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2730   -0.1236   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0725    0.0048    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2411    0.5188    1.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9480    0.8122    1.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540    1.2377    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9887    2.7751    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196   -0.5826    1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294   -1.3607    3.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980   -2.8498    2.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9658   -0.8377    5.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502   -2.4133    5.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -1.0686    6.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324   -1.4848    4.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469    1.0470    4.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    0.6524    5.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    2.2798    3.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526    1.3582    3.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171   -0.8110    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802    0.1028   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622   -0.2607   -3.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820    1.3264   -2.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0001    1.1295   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1899   -0.2532   -2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5928   -1.3332    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9198   -2.2492   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0027   -2.0187   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074    1.1940    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7749    1.2775    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5406    2.7329   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9686    3.2703   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3980    1.3003   -3.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5550    3.3386   -2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9494   -2.0540   -2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2584   -1.4109    0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4066   -3.7556   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837   -3.6604   -3.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813   -2.9189    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8915   -3.3820   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558    0.9817   -0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    2.3712    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011    2.9230    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960    2.5713   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8553    0.5972    3.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7452    2.0307    2.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482    2.1386    3.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -1.9110    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346   -0.8262   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0660   -1.5578   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146    1.3424   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2097    2.7489   -0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8581    1.9264   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2289    2.5104   -2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853   -0.8767   -2.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241211572D          

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M  END
> <DATABASE_ID>
HMDB0040123

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H68O16/c1-18-9-10-42(37(54)58-36-32(52)30(50)28(48)24(57-36)16-55-35-31(51)29(49)27(47)23(15-43)56-35)12-11-40(5)20(26(42)19(18)2)7-8-25-38(3)13-22(46)34(53)39(4,17-44)33(38)21(45)14-41(25,40)6/h7,18-19,21-36,43-53H,8-17H2,1-6H3

> <INCHI_KEY>
JSQCMNXZFPMWES-UHFFFAOYSA-N

> <FORMULA>
C42H68O16

> <MOLECULAR_WEIGHT>
828.9797

> <EXACT_MASS>
828.450736128

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
88.67795878913508

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-1.1215378900000004

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.407195436746225

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.894798518499194

> <JCHEM_PKA_STRONGEST_BASIC>
-3.161966840653988

> <JCHEM_POLAR_SURFACE_AREA>
276.52

> <JCHEM_REFRACTIVITY>
203.27120000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040123
     RDKit          3D
Centellasaponin B
126132  0  0  0  0  0  0  0  0999 V2000
   -0.9647   -1.3203    5.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332   -0.9068    4.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    0.5325    4.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    1.1959    3.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    0.5734    1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    0.0817    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815    0.1362    2.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885   -0.4122    0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -0.8829   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -0.1923   -1.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9429   -0.3730   -1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631    0.2924   -2.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7867    0.1320   -2.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578    0.6273   -2.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3184   -0.3679   -1.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6456   -0.1655   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695   -1.2987   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5359   -1.1327   -0.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9708    1.1660   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3398    1.3591   -0.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2777    2.2856   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2095    3.2321   -1.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5822    1.6753   -2.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120    2.7549   -3.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3067   -1.8382   -1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0347   -2.1921   -0.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860   -2.7212   -1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -2.7541   -2.9978 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806   -2.3406   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -2.5403   -1.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.330   6.543   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.664   5.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.664   4.232   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.330   3.462   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.330   1.922   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.003   1.152   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.335   1.922   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.670   1.152   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.803  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.002  -1.163   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.334  -0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -1.163   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.001  -0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.001   1.152   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   1.922   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.334   1.152   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.899   1.976   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.002   3.462   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.670   4.232   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.335   3.462   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.003   4.232   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.003   5.772   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.335   6.543   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.664   1.152   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.664   2.692   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.999   3.462   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.330   8.083   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.334   2.692   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.756  -0.228   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.335   0.380   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.678  -2.343   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.338   1.922   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -9.338  -1.163   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -9.174  -2.076   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.657  -2.343   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.002  -2.703   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.334   2.692   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.334   1.152   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.673   0.380   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.003   1.152   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.003   2.692   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.673   3.462   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.673  -1.163   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.334  -1.925   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.338   0.380   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.338   3.462   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       6.673   4.997   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.334  -3.465   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.999  -4.240   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.999  -5.778   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.334  -6.543   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.673  -5.778   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.673  -4.240   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       8.003  -6.543   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       9.338  -5.778   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       5.334  -8.083   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       2.664  -6.543   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       2.664  -3.465   0.000  0.00  0.00           O+0
CONECT    1    2   22   27                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   21   25                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   20   30                                             
CONECT    8    7    9   17   29                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   36                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   31   35                                             
CONECT   13   12   14   33                                                  
CONECT   14   13   15   32                                                  
CONECT   15   14   16                                                       
CONECT   16   11   15   17   28                                             
CONECT   17    8   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    7   19   21                                                  
CONECT   21    4   20   22                                                  
CONECT   22    1   21   23                                                  
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25    4   24   26                                                  
CONECT   26   25   37                                                       
CONECT   27    1                                                            
CONECT   28   16                                                            
CONECT   29    8                                                            
CONECT   30    7                                                            
CONECT   31   12                                                            
CONECT   32   14                                                            
CONECT   33   13                                                            
CONECT   34   35                                                            
CONECT   35   12   34                                                       
CONECT   36   10                                                            
CONECT   37   26   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   46                                                  
CONECT   42   37   41   47                                                  
CONECT   43   39   44                                                       
CONECT   44   43   48                                                       
CONECT   45   40                                                            
CONECT   46   41                                                            
CONECT   47   42                                                            
CONECT   48   44   49   53                                                  
CONECT   49   48   50   58                                                  
CONECT   50   49   51   57                                                  
CONECT   51   50   52   56                                                  
CONECT   52   51   53   54                                                  
CONECT   53   48   52                                                       
CONECT   54   52   55                                                       
CONECT   55   54                                                            
CONECT   56   51                                                            
CONECT   57   50                                                            
CONECT   58   49                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

COMPND    HMDB0040123
HETATM    1  C1  UNL     1      -0.965  -1.320   5.576  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.133  -0.907   4.370  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.179   0.532   4.475  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.632   1.196   3.235  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.352   0.573   1.938  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.698   0.082   1.416  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.681   0.136   2.190  1.00  0.00           O  
HETATM    8  O2  UNL     1       1.888  -0.412   0.164  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.113  -0.883  -0.359  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.556  -0.192  -1.448  1.00  0.00           O  
HETATM   11  C8  UNL     1       4.943  -0.373  -1.556  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.463   0.292  -2.808  1.00  0.00           C  
HETATM   13  O4  UNL     1       6.787   0.132  -2.959  1.00  0.00           O  
HETATM   14  C10 UNL     1       7.658   0.627  -2.023  1.00  0.00           C  
HETATM   15  O5  UNL     1       8.318  -0.368  -1.347  1.00  0.00           O  
HETATM   16  C11 UNL     1       9.646  -0.166  -1.177  1.00  0.00           C  
HETATM   17  C12 UNL     1      10.170  -1.299  -0.281  1.00  0.00           C  
HETATM   18  O6  UNL     1      11.536  -1.133  -0.082  1.00  0.00           O  
HETATM   19  C13 UNL     1       9.971   1.166  -0.512  1.00  0.00           C  
HETATM   20  O7  UNL     1      11.340   1.359  -0.622  1.00  0.00           O  
HETATM   21  C14 UNL     1       9.278   2.286  -1.274  1.00  0.00           C  
HETATM   22  O8  UNL     1      10.210   3.232  -1.602  1.00  0.00           O  
HETATM   23  C15 UNL     1       8.582   1.675  -2.508  1.00  0.00           C  
HETATM   24  O9  UNL     1       7.912   2.755  -3.102  1.00  0.00           O  
HETATM   25  C16 UNL     1       5.307  -1.838  -1.507  1.00  0.00           C  
HETATM   26  O10 UNL     1       6.035  -2.192  -0.375  1.00  0.00           O  
HETATM   27  C17 UNL     1       4.086  -2.721  -1.641  1.00  0.00           C  
HETATM   28  O11 UNL     1       3.681  -2.754  -2.998  1.00  0.00           O  
HETATM   29  C18 UNL     1       2.981  -2.341  -0.723  1.00  0.00           C  
HETATM   30  O12 UNL     1       1.762  -2.540  -1.409  1.00  0.00           O  
HETATM   31  C19 UNL     1      -0.100   1.529   0.857  1.00  0.00           C  
HETATM   32  C20 UNL     1      -1.469   2.098   0.964  1.00  0.00           C  
HETATM   33  C21 UNL     1      -2.535   1.070   1.373  1.00  0.00           C  
HETATM   34  C22 UNL     1      -2.818   1.406   2.820  1.00  0.00           C  
HETATM   35  C23 UNL     1      -1.845  -0.208   1.128  1.00  0.00           C  
HETATM   36  C24 UNL     1      -2.281  -0.955   0.147  1.00  0.00           C  
HETATM   37  C25 UNL     1      -3.407  -0.680  -0.786  1.00  0.00           C  
HETATM   38  C26 UNL     1      -3.999   0.664  -0.679  1.00  0.00           C  
HETATM   39  C27 UNL     1      -5.410   0.727  -1.235  1.00  0.00           C  
HETATM   40  C28 UNL     1      -5.913   2.080  -1.546  1.00  0.00           C  
HETATM   41  C29 UNL     1      -5.392   0.074  -2.638  1.00  0.00           C  
HETATM   42  C30 UNL     1      -6.769  -0.111  -3.179  1.00  0.00           C  
HETATM   43  O13 UNL     1      -6.628  -1.076  -4.220  1.00  0.00           O  
HETATM   44  C31 UNL     1      -7.801  -0.605  -2.261  1.00  0.00           C  
HETATM   45  O14 UNL     1      -9.058  -0.155  -2.739  1.00  0.00           O  
HETATM   46  C32 UNL     1      -7.718  -0.204  -0.815  1.00  0.00           C  
HETATM   47  C33 UNL     1      -8.601   0.914  -0.485  1.00  0.00           C  
HETATM   48  C34 UNL     1      -8.287  -1.440  -0.082  1.00  0.00           C  
HETATM   49  O15 UNL     1      -7.460  -2.513  -0.415  1.00  0.00           O  
HETATM   50  C35 UNL     1      -6.273  -0.124  -0.351  1.00  0.00           C  
HETATM   51  C36 UNL     1      -6.073   0.005   1.095  1.00  0.00           C  
HETATM   52  O16 UNL     1      -7.241   0.519   1.748  1.00  0.00           O  
HETATM   53  C37 UNL     1      -4.948   0.812   1.631  1.00  0.00           C  
HETATM   54  C38 UNL     1      -3.854   1.238   0.673  1.00  0.00           C  
HETATM   55  C39 UNL     1      -3.989   2.775   0.548  1.00  0.00           C  
HETATM   56  C40 UNL     1      -0.620  -0.583   1.918  1.00  0.00           C  
HETATM   57  C41 UNL     1      -0.829  -1.361   3.138  1.00  0.00           C  
HETATM   58  C42 UNL     1      -0.398  -2.850   2.986  1.00  0.00           C  
HETATM   59  H1  UNL     1      -1.966  -0.838   5.560  1.00  0.00           H  
HETATM   60  H2  UNL     1      -1.150  -2.413   5.587  1.00  0.00           H  
HETATM   61  H3  UNL     1      -0.386  -1.069   6.481  1.00  0.00           H  
HETATM   62  H4  UNL     1       0.832  -1.485   4.478  1.00  0.00           H  
HETATM   63  H5  UNL     1      -0.747   1.047   4.846  1.00  0.00           H  
HETATM   64  H6  UNL     1       0.899   0.652   5.324  1.00  0.00           H  
HETATM   65  H7  UNL     1       0.299   2.280   3.184  1.00  0.00           H  
HETATM   66  H8  UNL     1       1.753   1.358   3.395  1.00  0.00           H  
HETATM   67  H9  UNL     1       3.917  -0.811   0.424  1.00  0.00           H  
HETATM   68  H10 UNL     1       5.380   0.103  -0.660  1.00  0.00           H  
HETATM   69  H11 UNL     1       4.962  -0.261  -3.661  1.00  0.00           H  
HETATM   70  H12 UNL     1       5.082   1.326  -2.917  1.00  0.00           H  
HETATM   71  H13 UNL     1       7.000   1.130  -1.246  1.00  0.00           H  
HETATM   72  H14 UNL     1      10.190  -0.253  -2.116  1.00  0.00           H  
HETATM   73  H15 UNL     1       9.593  -1.333   0.669  1.00  0.00           H  
HETATM   74  H16 UNL     1       9.920  -2.249  -0.821  1.00  0.00           H  
HETATM   75  H17 UNL     1      12.003  -2.019  -0.065  1.00  0.00           H  
HETATM   76  H18 UNL     1       9.707   1.194   0.559  1.00  0.00           H  
HETATM   77  H19 UNL     1      11.775   1.278   0.263  1.00  0.00           H  
HETATM   78  H20 UNL     1       8.541   2.733  -0.580  1.00  0.00           H  
HETATM   79  H21 UNL     1      10.969   3.270  -0.967  1.00  0.00           H  
HETATM   80  H22 UNL     1       9.398   1.300  -3.156  1.00  0.00           H  
HETATM   81  H23 UNL     1       7.555   3.339  -2.403  1.00  0.00           H  
HETATM   82  H24 UNL     1       5.949  -2.054  -2.379  1.00  0.00           H  
HETATM   83  H25 UNL     1       6.258  -1.411   0.189  1.00  0.00           H  
HETATM   84  H26 UNL     1       4.407  -3.756  -1.406  1.00  0.00           H  
HETATM   85  H27 UNL     1       3.484  -3.660  -3.291  1.00  0.00           H  
HETATM   86  H28 UNL     1       2.981  -2.919   0.231  1.00  0.00           H  
HETATM   87  H29 UNL     1       1.892  -3.382  -1.944  1.00  0.00           H  
HETATM   88  H30 UNL     1       0.056   0.982  -0.117  1.00  0.00           H  
HETATM   89  H31 UNL     1       0.629   2.371   0.852  1.00  0.00           H  
HETATM   90  H32 UNL     1      -1.401   2.923   1.711  1.00  0.00           H  
HETATM   91  H33 UNL     1      -1.696   2.571  -0.006  1.00  0.00           H  
HETATM   92  H34 UNL     1      -2.855   0.597   3.518  1.00  0.00           H  
HETATM   93  H35 UNL     1      -3.745   2.031   2.967  1.00  0.00           H  
HETATM   94  H36 UNL     1      -2.048   2.139   3.235  1.00  0.00           H  
HETATM   95  H37 UNL     1      -1.710  -1.911   0.030  1.00  0.00           H  
HETATM   96  H38 UNL     1      -3.035  -0.826  -1.859  1.00  0.00           H  
HETATM   97  H39 UNL     1      -4.066  -1.558  -0.672  1.00  0.00           H  
HETATM   98  H40 UNL     1      -3.415   1.342  -1.377  1.00  0.00           H  
HETATM   99  H41 UNL     1      -6.210   2.749  -0.770  1.00  0.00           H  
HETATM  100  H42 UNL     1      -6.858   1.926  -2.170  1.00  0.00           H  
HETATM  101  H43 UNL     1      -5.229   2.510  -2.338  1.00  0.00           H  
HETATM  102  H44 UNL     1      -4.885  -0.877  -2.647  1.00  0.00           H  
HETATM  103  H45 UNL     1      -4.847   0.755  -3.325  1.00  0.00           H  
HETATM  104  H46 UNL     1      -7.148   0.780  -3.771  1.00  0.00           H  
HETATM  105  H47 UNL     1      -5.824  -0.781  -4.717  1.00  0.00           H  
HETATM  106  H48 UNL     1      -7.878  -1.727  -2.380  1.00  0.00           H  
HETATM  107  H49 UNL     1      -8.972   0.535  -3.416  1.00  0.00           H  
HETATM  108  H50 UNL     1      -9.529   0.613   0.094  1.00  0.00           H  
HETATM  109  H51 UNL     1      -8.215   1.773   0.044  1.00  0.00           H  
HETATM  110  H52 UNL     1      -9.050   1.308  -1.446  1.00  0.00           H  
HETATM  111  H53 UNL     1      -8.307  -1.345   0.991  1.00  0.00           H  
HETATM  112  H54 UNL     1      -9.284  -1.695  -0.504  1.00  0.00           H  
HETATM  113  H55 UNL     1      -7.925  -3.382  -0.322  1.00  0.00           H  
HETATM  114  H56 UNL     1      -5.953  -1.183  -0.646  1.00  0.00           H  
HETATM  115  H57 UNL     1      -6.067  -1.034   1.563  1.00  0.00           H  
HETATM  116  H58 UNL     1      -7.098   0.452   2.723  1.00  0.00           H  
HETATM  117  H59 UNL     1      -4.556   0.260   2.514  1.00  0.00           H  
HETATM  118  H60 UNL     1      -5.389   1.746   2.120  1.00  0.00           H  
HETATM  119  H61 UNL     1      -3.896   3.125  -0.473  1.00  0.00           H  
HETATM  120  H62 UNL     1      -4.920   3.126   1.088  1.00  0.00           H  
HETATM  121  H63 UNL     1      -3.200   3.325   1.109  1.00  0.00           H  
HETATM  122  H64 UNL     1      -0.078  -1.328   1.229  1.00  0.00           H  
HETATM  123  H65 UNL     1      -1.944  -1.514   3.293  1.00  0.00           H  
HETATM  124  H66 UNL     1      -0.672  -3.106   1.943  1.00  0.00           H  
HETATM  125  H67 UNL     1       0.681  -2.950   3.095  1.00  0.00           H  
HETATM  126  H68 UNL     1      -0.908  -3.473   3.748  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3   57   62
CONECT    3    4   63   64
CONECT    4    5   65   66
CONECT    5    6   31   56
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   29   67
CONECT   10   11
CONECT   11   12   25   68
CONECT   12   13   69   70
CONECT   13   14
CONECT   14   15   23   71
CONECT   15   16
CONECT   16   17   19   72
CONECT   17   18   73   74
CONECT   18   75
CONECT   19   20   21   76
CONECT   20   77
CONECT   21   22   23   78
CONECT   22   79
CONECT   23   24   80
CONECT   24   81
CONECT   25   26   27   82
CONECT   26   83
CONECT   27   28   29   84
CONECT   28   85
CONECT   29   30   86
CONECT   30   87
CONECT   31   32   88   89
CONECT   32   33   90   91
CONECT   33   34   35   54
CONECT   34   92   93   94
CONECT   35   36   36   56
CONECT   36   37   95
CONECT   37   38   96   97
CONECT   38   39   54   98
CONECT   39   40   41   50
CONECT   40   99  100  101
CONECT   41   42  102  103
CONECT   42   43   44  104
CONECT   43  105
CONECT   44   45   46  106
CONECT   45  107
CONECT   46   47   48   50
CONECT   47  108  109  110
CONECT   48   49  111  112
CONECT   49  113
CONECT   50   51  114
CONECT   51   52   53  115
CONECT   52  116
CONECT   53   54  117  118
CONECT   54   55
CONECT   55  119  120  121
CONECT   56   57  122
CONECT   57   58  123
CONECT   58  124  125  126
END

HMDB0040123
     RDKit          3D
Centellasaponin B
126132  0  0  0  0  0  0  0  0999 V2000
   -0.9647   -1.3203    5.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332   -0.9068    4.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    0.5325    4.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    1.1959    3.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    0.5734    1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    0.0817    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815    0.1362    2.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885   -0.4122    0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -0.8829   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -0.1923   -1.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9429   -0.3730   -1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631    0.2924   -2.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7867    0.1320   -2.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578    0.6273   -2.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3184   -0.3679   -1.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6456   -0.1655   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695   -1.2987   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5359   -1.1327   -0.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9708    1.1660   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3398    1.3591   -0.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2777    2.2856   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2095    3.2321   -1.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5822    1.6753   -2.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120    2.7549   -3.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3067   -1.8382   -1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0347   -2.1921   -0.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860   -2.7212   -1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -2.7541   -2.9978 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806   -2.3406   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624   -2.5403   -1.4087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996    1.5288    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690    2.0978    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351    1.0704    1.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175    1.4064    2.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448   -0.2078    1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812   -0.9553    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072   -0.6800   -0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9987    0.6641   -0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4102    0.7274   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9129    2.0798   -1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3916    0.0740   -2.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7689   -0.1107   -3.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6281   -1.0759   -4.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8008   -0.6055   -2.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0578   -0.1552   -2.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7180   -0.2035   -0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6006    0.9140   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2870   -1.4399   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4604   -2.5131   -0.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2730   -0.1236   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0725    0.0048    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2411    0.5188    1.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9480    0.8122    1.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540    1.2377    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9887    2.7751    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6196   -0.5826    1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294   -1.3607    3.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980   -2.8498    2.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0001    1.1295   -1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6812   -2.9499    3.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076   -3.4729    3.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(+)-Centellasaponin b	HMDB
3,4,5-Trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid	Generator
Centellasaponin b	MeSH

Chemical Formula

C₄₂H₆₈O₁₆

Average Molecular Weight

828.9797

Monoisotopic Molecular Weight

828.450736128

IUPAC Name

3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl 8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylate

CAS Registry Number

386223-75-2

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H68O16/c1-18-9-10-42(37(54)58-36-32(52)30(50)28(48)24(57-36)16-55-35-31(51)29(49)27(47)23(15-43)56-35)12-11-40(5)20(26(42)19(18)2)7-8-25-38(3)13-22(46)34(53)39(4,17-44)33(38)21(45)14-41(25,40)6/h7,18-19,21-36,43-53H,8-17H2,1-6H3

InChI Key

JSQCMNXZFPMWES-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
12-hydroxysteroid
Hydroxysteroid
7-hydroxysteroid
Steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040123)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040123)

Source

Endogenous

Endogenous (HMDB: HMDB0040123)

Plant

Plant (HMDB: HMDB0040123)

Animal

Animal (HMDB: HMDB0040123)

Exogenous

Food

Food (HMDB: HMDB0040123)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040123)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040123)

Cellular process

Cell signaling (HMDB: HMDB0040123)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040123)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040123)

Nutrient

Nutrient (HMDB: HMDB0040123)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040123)

Emulsifier (HMDB: HMDB0040123)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	223 - 224 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.12 g/L	ALOGPS
logP	0.17	ALOGPS
logP	-1.1	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	276.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	203.27 m³·mol⁻¹	ChemAxon
Polarizability	88.68 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	308.328	30932474
DeepCCS	[M+Na]+	282.217	30932474
AllCCS	[M+H]+	274.7	32859911
AllCCS	[M+H-H2O]+	274.8	32859911
AllCCS	[M+NH4]+	274.6	32859911
AllCCS	[M+Na]+	274.5	32859911
AllCCS	[M-H]-	257.7	32859911
AllCCS	[M+Na-2H]-	263.2	32859911
AllCCS	[M+HCOO]-	269.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Centellasaponin B	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	3770.2	Standard polar	33892256
Centellasaponin B	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	5465.2	Standard non polar	33892256
Centellasaponin B	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	6473.3	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centellasaponin B 10V, Positive-QTOF	splash10-01p9-0002921250-202aada2cb2ea8faa456	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centellasaponin B 20V, Positive-QTOF	splash10-000i-0201913110-6fe4aa883cdb3687b42d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centellasaponin B 40V, Positive-QTOF	splash10-01p9-3502910110-352023114e6c5975fc11	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centellasaponin B 10V, Negative-QTOF	splash10-0kbr-1411942380-3623c772742cd8d84469	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centellasaponin B 20V, Negative-QTOF	splash10-0mdr-4712951340-83c5cd09e4acabf863ee	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centellasaponin B 40V, Negative-QTOF	splash10-0udl-8620690100-9d729fe3a77386427a1b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centellasaponin B 10V, Negative-QTOF	splash10-004i-0001110190-142c9e4a62e3f39baf50	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centellasaponin B 20V, Negative-QTOF	splash10-0a6r-2000103940-8dc45c75a0b8eca16f82	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centellasaponin B 40V, Negative-QTOF	splash10-05g0-4000900100-9315f2015d8ff5081b8a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centellasaponin B 10V, Positive-QTOF	splash10-004i-0000313290-86e0352cbec16e2242b1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centellasaponin B 20V, Positive-QTOF	splash10-0554-1410937680-3ea96172f9489653cb1f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Centellasaponin B 40V, Positive-QTOF	splash10-0a4i-8942471110-b7913c4c1989c77c8bcb	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019816

KNApSAcK ID

C00032805

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85411973

PDB ID

Not Available

ChEBI ID

176324

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1881971

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Centellasaponin B (HMDB0040123)

MOL for HMDB0040123 (Centellasaponin B)

3D MOL for HMDB0040123 (Centellasaponin B)

3D SDF for HMDB0040123 (Centellasaponin B)

3D-SDF for HMDB0040123 (Centellasaponin B)

PDB for HMDB0040123 (Centellasaponin B)

3D PDB for HMDB0040123 (Centellasaponin B)

SMILES for HMDB0040123 (Centellasaponin B)

INCHI for HMDB0040123 (Centellasaponin B)

Structure for HMDB0040123 (Centellasaponin B)

3D Structure for HMDB0040123 (Centellasaponin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra