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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:54:09 UTC

Update Date

2022-03-07 02:53:37 UTC

HMDB ID

HMDB0033170

Secondary Accession Numbers

HMDB33170

Metabolite Identification

Common Name

Calenduloside A

Description

Calenduloside A 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 Calenduloside A.

Structure

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


  Mrv0541 05061306582D          

 55 61  0  0  0  0            999 V2000
   11.2876    3.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3482    3.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0613   -2.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0007   -2.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2455    0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3889   -0.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6860    0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6745    1.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9600    0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9600   -1.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8166   -0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5311    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6745   -1.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5324    2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1034   -0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5324    1.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8179    0.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1034    2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153   -2.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732    0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3890    0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1034    1.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2456   -1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9600    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8166   -1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008   -1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008   -0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588   -1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153    0.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587   -0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3877   -1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5324    0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8179    2.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5311   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2456   -0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3890    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6745   -0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8179    0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -2.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3877    1.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864   -1.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    0.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -1.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153    0.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732   -2.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5324   -0.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2468    0.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -1.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3877   -0.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1021   -1.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443    0.0076    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
 21  8  2  0  0  0  0
 22 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 10  1  0  0  0  0
 26  9  1  0  0  0  0
 27 11  1  0  0  0  0
 28 23  1  0  0  0  0
 29 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 24  1  0  0  0  0
 33 30  1  0  0  0  0
 34 32  1  0  0  0  0
 35 31  1  0  0  0  0
 37  1  1  0  0  0  0
 37  2  1  0  0  0  0
 37 14  1  0  0  0  0
 37 18  1  0  0  0  0
 38  3  1  0  0  0  0
 38  4  1  0  0  0  0
 38 25  1  0  0  0  0
 38 27  1  0  0  0  0
 39  5  1  0  0  0  0
 39 12  1  0  0  0  0
 39 25  1  0  0  0  0
 39 26  1  0  0  0  0
 40  6  1  0  0  0  0
 40 15  1  0  0  0  0
 40 21  1  0  0  0  0
 41  7  1  0  0  0  0
 41 13  1  0  0  0  0
 41 26  1  0  0  0  0
 41 40  1  0  0  0  0
 42 16  1  0  0  0  0
 42 17  1  0  0  0  0
 42 22  1  0  0  0  0
 42 36  1  0  0  0  0
 43 19  1  0  0  0  0
 44 20  1  0  0  0  0
 45 28  1  0  0  0  0
 46 29  1  0  0  0  0
 47 30  1  0  0  0  0
 48 31  1  0  0  0  0
 49 32  1  0  0  0  0
 50 36  2  0  0  0  0
 51 36  1  0  0  0  0
 52 23  1  0  0  0  0
 52 35  1  0  0  0  0
 53 24  1  0  0  0  0
 53 34  1  0  0  0  0
 54 27  1  0  0  0  0
 54 34  1  0  0  0  0
 55 33  1  0  0  0  0
 55 35  1  0  0  0  0
M  END

HMDB0033170
     RDKit          3D
Calenduloside A
123129  0  0  0  0  0  0  0  0999 V2000
   -9.7678    0.3604   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2410   -1.0718    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1537   -1.9607   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3617   -1.4791    1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1532   -1.4209    2.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8498   -1.5694    1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9391   -2.9282    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8894   -3.6966    1.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8543   -3.2824    0.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6589   -1.4577    2.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5996   -0.4714    2.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7602    0.4287    1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5923    1.6557    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5748   -0.3280    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0828   -0.7054   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716   -0.4742   -1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -0.1336   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670    0.0620   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172   -0.5313   -1.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072   -0.8249    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -0.2111    0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    0.6274   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    1.1928    0.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956    0.8478   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117    1.8601   -0.7940 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4318    1.2330   -1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8818    1.9190   -2.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    1.8494   -3.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5618    1.4479   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5946    0.7853   -0.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649    0.1844   -0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5387   -1.0698   -1.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085   -1.6660   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3150   -2.9168   -2.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5371   -3.7155   -1.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4514   -2.0895   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6171   -2.9964    0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6764   -0.8347    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5550   -0.0225   -0.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3565   -0.1500    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5538   -0.9076    1.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158    1.4359    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816    1.3529    2.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403    0.3293    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2621    0.1198    2.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496    1.7466   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    2.9992    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    1.9917   -2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144    1.4821   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058    2.2733    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    1.5624    1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    0.9612    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1065    2.0094   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9213   -0.5843    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8766   -1.1294   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5258    0.9054    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8804    0.3880   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3351    0.8851   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8005   -1.3701   -1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7977   -2.5996   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5407   -2.6741   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1334   -0.8054    2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8658   -2.4940    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1945   -2.2977    3.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0945   -0.5174    3.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1859   -3.9334    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2371   -2.5149    2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0376   -1.2854    3.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4871    0.1887    3.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117   -1.0323    2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2997    1.9711    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1180    1.3601    2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878    2.5281    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7046   -1.2466   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204    0.2923   -2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286   -1.4658   -1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655   -1.0382    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928   -1.6456   -1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820   -0.1057   -2.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892   -0.3591   -2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495   -1.7075   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781   -1.2595    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955    0.3841    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -1.0072    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    0.0225   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038    0.0512   -0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2114    0.1796   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7422    1.3402   -3.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2039    2.9591   -2.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9984    1.1217   -4.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7621    2.5695   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5277    0.7347   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3808   -1.0402   -2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7236   -2.6555   -3.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2162   -3.4333   -2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9681   -4.5921   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4200   -2.5653   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0297   -3.2340    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0552   -1.1507    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8485    0.7530    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5880    0.8165    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8602   -0.7867    2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2015    2.3813    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1986    0.8233    2.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232   -0.6169    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7873   -0.6071    2.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936    3.8097    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061306582D          

 55 61  0  0  0  0            999 V2000
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 40  6  1  0  0  0  0
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 41  7  1  0  0  0  0
 41 13  1  0  0  0  0
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 42 16  1  0  0  0  0
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 44 20  1  0  0  0  0
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 48 31  1  0  0  0  0
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 55 33  1  0  0  0  0
 55 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033170

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H68O13/c1-37(2)14-16-42(36(50)51)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-34-32(49)30(47)33(24(20-44)53-34)55-35-31(48)29(46)28(45)23(19-43)52-35/h8,22-35,43-49H,9-20H2,1-7H3,(H,50,51)

> <INCHI_KEY>
WIGHCPZBXOGLKE-UHFFFAOYSA-N

> <FORMULA>
C42H68O13

> <MOLECULAR_WEIGHT>
780.9815

> <EXACT_MASS>
780.465992262

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
86.63829748581459

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.053162142000001

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.939740551498081

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259164891457

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999996

> <JCHEM_REFRACTIVITY>
198.45110000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033170
     RDKit          3D
Calenduloside A
123129  0  0  0  0  0  0  0  0999 V2000
   -9.7678    0.3604   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2410   -1.0718    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1537   -1.9607   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3617   -1.4791    1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1532   -1.4209    2.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8498   -1.5694    1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9391   -2.9282    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8894   -3.6966    1.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8543   -3.2824    0.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6589   -1.4577    2.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5996   -0.4714    2.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7602    0.4287    1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5923    1.6557    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5748   -0.3280    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0828   -0.7054   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716   -0.4742   -1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -0.1336   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670    0.0620   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172   -0.5313   -1.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072   -0.8249    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -0.2111    0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    0.6274   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    1.1928    0.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956    0.8478   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117    1.8601   -0.7940 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4318    1.2330   -1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8818    1.9190   -2.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    1.8494   -3.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5618    1.4479   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5946    0.7853   -0.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649    0.1844   -0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5387   -1.0698   -1.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085   -1.6660   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3150   -2.9168   -2.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5371   -3.7155   -1.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4514   -2.0895   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6171   -2.9964    0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6764   -0.8347    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5550   -0.0225   -0.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3565   -0.1500    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5538   -0.9076    1.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158    1.4359    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816    1.3529    2.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403    0.3293    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2621    0.1198    2.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5277    0.7347   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3808   -1.0402   -2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7236   -2.6555   -3.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2162   -3.4333   -2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9681   -4.5921   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4200   -2.5653   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0297   -3.2340    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0552   -1.1507    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8485    0.7530    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5880    0.8165    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8602   -0.7867    2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2015    2.3813    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1986    0.8233    2.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232   -0.6169    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7873   -0.6071    2.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936    3.8097    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714    3.4471   -0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.8279    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    1.2051   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450    2.9496   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976    1.9985   -2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6170   -2.1012   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8957   -0.3983   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

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      21.070   5.814   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.050   5.814   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.048  -4.246   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.068  -4.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.392   0.784   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.393  -1.526   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.081   0.807   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.059   2.324   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.725   1.554   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.725  -3.066   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.724  -0.756   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.058   0.014   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.059  -2.296   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.394   3.864   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.726  -0.756   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.394   2.324   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.060   0.014   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.726   3.864   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.389  -4.606   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.723   1.554   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.393   1.554   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.726   2.324   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.389  -3.066   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.723   0.014   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.392  -2.296   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.725   0.014   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.724  -2.296   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.055  -2.296   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.055  -0.756   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.390  -2.296   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.389   0.014   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.723  -3.066   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.390  -0.756   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.057  -2.296   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.722  -0.756   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.394   0.784   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.060   4.634   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.058  -3.066   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.392  -0.756   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.393   0.014   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.059  -0.756   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.060   1.554   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.055  -5.376   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      10.057   2.324   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.721  -3.066   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.721   0.014   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       6.056  -3.066   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       3.389   1.554   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       8.723  -4.606   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      23.394  -0.756   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      24.727   1.554   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.722  -2.296   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      10.057  -0.756   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      11.391  -3.066   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       6.056   0.014   0.000  0.00  0.00           O+0
CONECT    1   37                                                            
CONECT    2   37                                                            
CONECT    3   38                                                            
CONECT    4   38                                                            
CONECT    5   39                                                            
CONECT    6   40                                                            
CONECT    7   41                                                            
CONECT    8    9   21                                                       
CONECT    9    8   26                                                       
CONECT   10   13   25                                                       
CONECT   11   12   27                                                       
CONECT   12   11   39                                                       
CONECT   13   10   41                                                       
CONECT   14   16   37                                                       
CONECT   15   17   40                                                       
CONECT   16   14   42                                                       
CONECT   17   15   42                                                       
CONECT   18   22   37                                                       
CONECT   19   23   43                                                       
CONECT   20   24   44                                                       
CONECT   21    8   22   40                                                  
CONECT   22   18   21   42                                                  
CONECT   23   19   28   52                                                  
CONECT   24   20   33   53                                                  
CONECT   25   10   38   39                                                  
CONECT   26    9   39   41                                                  
CONECT   27   11   38   54                                                  
CONECT   28   23   29   45                                                  
CONECT   29   28   31   46                                                  
CONECT   30   32   33   47                                                  
CONECT   31   29   35   48                                                  
CONECT   32   30   34   49                                                  
CONECT   33   24   30   55                                                  
CONECT   34   32   53   54                                                  
CONECT   35   31   52   55                                                  
CONECT   36   42   50   51                                                  
CONECT   37    1    2   14   18                                             
CONECT   38    3    4   25   27                                             
CONECT   39    5   12   25   26                                             
CONECT   40    6   15   21   41                                             
CONECT   41    7   13   26   40                                             
CONECT   42   16   17   22   36                                             
CONECT   43   19                                                            
CONECT   44   20                                                            
CONECT   45   28                                                            
CONECT   46   29                                                            
CONECT   47   30                                                            
CONECT   48   31                                                            
CONECT   49   32                                                            
CONECT   50   36                                                            
CONECT   51   36                                                            
CONECT   52   23   35                                                       
CONECT   53   24   34                                                       
CONECT   54   27   34                                                       
CONECT   55   33   35                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  122    0
END

COMPND    HMDB0033170
HETATM    1  C1  UNL     1      -9.768   0.360  -0.061  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.241  -1.072   0.107  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.154  -1.961  -0.745  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.362  -1.479   1.519  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.153  -1.421   2.381  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.850  -1.569   1.635  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.939  -2.928   0.963  1.00  0.00           C  
HETATM    8  O1  UNL     1      -7.889  -3.697   1.076  1.00  0.00           O  
HETATM    9  O2  UNL     1      -5.854  -3.282   0.178  1.00  0.00           O  
HETATM   10  C8  UNL     1      -5.659  -1.458   2.477  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.600  -0.471   2.212  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.760   0.429   1.059  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.592   1.656   1.469  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.575  -0.328   0.041  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.083  -0.705  -1.076  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.672  -0.474  -1.547  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.819  -0.134  -0.335  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.367   0.062  -0.607  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.117  -0.531  -1.983  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.607  -0.825   0.352  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.629  -0.211   0.961  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.391   0.627  -0.027  1.00  0.00           C  
HETATM   23  O3  UNL     1       2.518   1.193   0.543  1.00  0.00           O  
HETATM   24  C21 UNL     1       3.696   0.848  -0.012  1.00  0.00           C  
HETATM   25  O4  UNL     1       4.312   1.860  -0.794  1.00  0.00           O  
HETATM   26  C22 UNL     1       5.432   1.233  -1.329  1.00  0.00           C  
HETATM   27  C23 UNL     1       5.882   1.919  -2.597  1.00  0.00           C  
HETATM   28  O5  UNL     1       4.829   1.849  -3.496  1.00  0.00           O  
HETATM   29  C24 UNL     1       6.562   1.448  -0.270  1.00  0.00           C  
HETATM   30  O6  UNL     1       7.595   0.785  -0.446  1.00  0.00           O  
HETATM   31  C25 UNL     1       8.665   0.184  -0.650  1.00  0.00           C  
HETATM   32  O7  UNL     1       8.539  -1.070  -1.257  1.00  0.00           O  
HETATM   33  C26 UNL     1       9.709  -1.666  -1.625  1.00  0.00           C  
HETATM   34  C27 UNL     1       9.315  -2.917  -2.432  1.00  0.00           C  
HETATM   35  O8  UNL     1       8.537  -3.715  -1.583  1.00  0.00           O  
HETATM   36  C28 UNL     1      10.451  -2.089  -0.371  1.00  0.00           C  
HETATM   37  O9  UNL     1       9.617  -2.996   0.323  1.00  0.00           O  
HETATM   38  C29 UNL     1      10.676  -0.835   0.446  1.00  0.00           C  
HETATM   39  O10 UNL     1      11.555  -0.022  -0.230  1.00  0.00           O  
HETATM   40  C30 UNL     1       9.357  -0.150   0.707  1.00  0.00           C  
HETATM   41  O11 UNL     1       8.554  -0.908   1.509  1.00  0.00           O  
HETATM   42  C31 UNL     1       5.816   1.436   1.047  1.00  0.00           C  
HETATM   43  O12 UNL     1       6.582   1.353   2.162  1.00  0.00           O  
HETATM   44  C32 UNL     1       4.740   0.329   0.939  1.00  0.00           C  
HETATM   45  O13 UNL     1       4.262   0.120   2.225  1.00  0.00           O  
HETATM   46  C33 UNL     1       0.550   1.747  -0.566  1.00  0.00           C  
HETATM   47  C34 UNL     1       0.943   2.999   0.196  1.00  0.00           C  
HETATM   48  C35 UNL     1       0.989   1.992  -2.004  1.00  0.00           C  
HETATM   49  C36 UNL     1      -0.914   1.482  -0.546  1.00  0.00           C  
HETATM   50  C37 UNL     1      -1.506   2.273   0.594  1.00  0.00           C  
HETATM   51  C38 UNL     1      -2.607   1.562   1.344  1.00  0.00           C  
HETATM   52  C39 UNL     1      -3.548   0.961   0.367  1.00  0.00           C  
HETATM   53  C40 UNL     1      -4.107   2.009  -0.606  1.00  0.00           C  
HETATM   54  C41 UNL     1      -6.921  -0.584   0.507  1.00  0.00           C  
HETATM   55  C42 UNL     1      -7.877  -1.129  -0.510  1.00  0.00           C  
HETATM   56  H1  UNL     1      -9.526   0.905   0.902  1.00  0.00           H  
HETATM   57  H2  UNL     1     -10.880   0.388  -0.102  1.00  0.00           H  
HETATM   58  H3  UNL     1      -9.335   0.885  -0.910  1.00  0.00           H  
HETATM   59  H4  UNL     1     -10.800  -1.370  -1.419  1.00  0.00           H  
HETATM   60  H5  UNL     1     -10.798  -2.600  -0.084  1.00  0.00           H  
HETATM   61  H6  UNL     1      -9.541  -2.674  -1.337  1.00  0.00           H  
HETATM   62  H7  UNL     1     -10.133  -0.805   2.008  1.00  0.00           H  
HETATM   63  H8  UNL     1      -9.866  -2.494   1.580  1.00  0.00           H  
HETATM   64  H9  UNL     1      -8.194  -2.298   3.083  1.00  0.00           H  
HETATM   65  H10 UNL     1      -8.094  -0.517   3.020  1.00  0.00           H  
HETATM   66  H11 UNL     1      -5.186  -3.933   0.563  1.00  0.00           H  
HETATM   67  H12 UNL     1      -5.237  -2.515   2.590  1.00  0.00           H  
HETATM   68  H13 UNL     1      -6.038  -1.285   3.538  1.00  0.00           H  
HETATM   69  H14 UNL     1      -4.487   0.189   3.125  1.00  0.00           H  
HETATM   70  H15 UNL     1      -3.612  -1.032   2.231  1.00  0.00           H  
HETATM   71  H16 UNL     1      -6.300   1.971   0.681  1.00  0.00           H  
HETATM   72  H17 UNL     1      -6.118   1.360   2.407  1.00  0.00           H  
HETATM   73  H18 UNL     1      -4.988   2.528   1.709  1.00  0.00           H  
HETATM   74  H19 UNL     1      -5.705  -1.247  -1.789  1.00  0.00           H  
HETATM   75  H20 UNL     1      -3.720   0.292  -2.309  1.00  0.00           H  
HETATM   76  H21 UNL     1      -3.329  -1.466  -1.908  1.00  0.00           H  
HETATM   77  H22 UNL     1      -2.966  -1.038   0.337  1.00  0.00           H  
HETATM   78  H23 UNL     1      -1.193  -1.646  -1.950  1.00  0.00           H  
HETATM   79  H24 UNL     1      -1.782  -0.106  -2.768  1.00  0.00           H  
HETATM   80  H25 UNL     1      -0.089  -0.359  -2.357  1.00  0.00           H  
HETATM   81  H26 UNL     1      -0.250  -1.707  -0.213  1.00  0.00           H  
HETATM   82  H27 UNL     1      -1.278  -1.260   1.132  1.00  0.00           H  
HETATM   83  H28 UNL     1       0.295   0.384   1.827  1.00  0.00           H  
HETATM   84  H29 UNL     1       1.299  -1.007   1.391  1.00  0.00           H  
HETATM   85  H30 UNL     1       1.762   0.023  -0.882  1.00  0.00           H  
HETATM   86  H31 UNL     1       3.504   0.051  -0.790  1.00  0.00           H  
HETATM   87  H32 UNL     1       5.211   0.180  -1.462  1.00  0.00           H  
HETATM   88  H33 UNL     1       6.742   1.340  -3.018  1.00  0.00           H  
HETATM   89  H34 UNL     1       6.204   2.959  -2.395  1.00  0.00           H  
HETATM   90  H35 UNL     1       4.998   1.122  -4.132  1.00  0.00           H  
HETATM   91  H36 UNL     1       6.762   2.569  -0.479  1.00  0.00           H  
HETATM   92  H37 UNL     1       9.528   0.735  -1.164  1.00  0.00           H  
HETATM   93  H38 UNL     1      10.381  -1.040  -2.230  1.00  0.00           H  
HETATM   94  H39 UNL     1       8.724  -2.655  -3.318  1.00  0.00           H  
HETATM   95  H40 UNL     1      10.216  -3.433  -2.786  1.00  0.00           H  
HETATM   96  H41 UNL     1       8.968  -4.592  -1.501  1.00  0.00           H  
HETATM   97  H42 UNL     1      11.420  -2.565  -0.595  1.00  0.00           H  
HETATM   98  H43 UNL     1      10.030  -3.234   1.207  1.00  0.00           H  
HETATM   99  H44 UNL     1      11.055  -1.151   1.438  1.00  0.00           H  
HETATM  100  H45 UNL     1      11.848   0.753   0.308  1.00  0.00           H  
HETATM  101  H46 UNL     1       9.588   0.816   1.193  1.00  0.00           H  
HETATM  102  H47 UNL     1       8.860  -0.787   2.459  1.00  0.00           H  
HETATM  103  H48 UNL     1       5.202   2.381   1.121  1.00  0.00           H  
HETATM  104  H49 UNL     1       6.199   0.823   2.895  1.00  0.00           H  
HETATM  105  H50 UNL     1       5.223  -0.617   0.603  1.00  0.00           H  
HETATM  106  H51 UNL     1       4.787  -0.607   2.651  1.00  0.00           H  
HETATM  107  H52 UNL     1       0.194   3.810   0.148  1.00  0.00           H  
HETATM  108  H53 UNL     1       1.871   3.447  -0.279  1.00  0.00           H  
HETATM  109  H54 UNL     1       1.226   2.828   1.229  1.00  0.00           H  
HETATM  110  H55 UNL     1       1.665   1.205  -2.337  1.00  0.00           H  
HETATM  111  H56 UNL     1       1.545   2.950  -2.079  1.00  0.00           H  
HETATM  112  H57 UNL     1       0.098   1.999  -2.674  1.00  0.00           H  
HETATM  113  H58 UNL     1      -1.307   1.973  -1.481  1.00  0.00           H  
HETATM  114  H59 UNL     1      -1.929   3.257   0.273  1.00  0.00           H  
HETATM  115  H60 UNL     1      -0.771   2.539   1.386  1.00  0.00           H  
HETATM  116  H61 UNL     1      -2.202   0.758   1.992  1.00  0.00           H  
HETATM  117  H62 UNL     1      -3.026   2.309   2.038  1.00  0.00           H  
HETATM  118  H63 UNL     1      -3.561   2.119  -1.526  1.00  0.00           H  
HETATM  119  H64 UNL     1      -4.223   2.991  -0.125  1.00  0.00           H  
HETATM  120  H65 UNL     1      -5.156   1.727  -0.927  1.00  0.00           H  
HETATM  121  H66 UNL     1      -7.434   0.331   0.928  1.00  0.00           H  
HETATM  122  H67 UNL     1      -7.617  -2.101  -0.930  1.00  0.00           H  
HETATM  123  H68 UNL     1      -7.896  -0.398  -1.371  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3    4   55
CONECT    3   59   60   61
CONECT    4    5   62   63
CONECT    5    6   64   65
CONECT    6    7   10   54
CONECT    7    8    8    9
CONECT    9   66
CONECT   10   11   67   68
CONECT   11   12   69   70
CONECT   12   13   14   52
CONECT   13   71   72   73
CONECT   14   15   15   54
CONECT   15   16   74
CONECT   16   17   75   76
CONECT   17   18   52   77
CONECT   18   19   20   49
CONECT   19   78   79   80
CONECT   20   21   81   82
CONECT   21   22   83   84
CONECT   22   23   46   85
CONECT   23   24
CONECT   24   25   44   86
CONECT   25   26
CONECT   26   27   29   87
CONECT   27   28   88   89
CONECT   28   90
CONECT   29   30   42   91
CONECT   30   31
CONECT   31   32   40   92
CONECT   32   33
CONECT   33   34   36   93
CONECT   34   35   94   95
CONECT   35   96
CONECT   36   37   38   97
CONECT   37   98
CONECT   38   39   40   99
CONECT   39  100
CONECT   40   41  101
CONECT   41  102
CONECT   42   43   44  103
CONECT   43  104
CONECT   44   45  105
CONECT   45  106
CONECT   46   47   48   49
CONECT   47  107  108  109
CONECT   48  110  111  112
CONECT   49   50  113
CONECT   50   51  114  115
CONECT   51   52  116  117
CONECT   52   53
CONECT   53  118  119  120
CONECT   54   55  121
CONECT   55  122  123
END

HMDB0033170
     RDKit          3D
Calenduloside A
123129  0  0  0  0  0  0  0  0999 V2000
   -9.7678    0.3604   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2410   -1.0718    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1537   -1.9607   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3617   -1.4791    1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1532   -1.4209    2.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8498   -1.5694    1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9391   -2.9282    0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8894   -3.6966    1.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8543   -3.2824    0.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6589   -1.4577    2.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5996   -0.4714    2.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7602    0.4287    1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5923    1.6557    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5748   -0.3280    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0828   -0.7054   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716   -0.4742   -1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -0.1336   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670    0.0620   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172   -0.5313   -1.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072   -0.8249    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -0.2111    0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    0.6274   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    1.1928    0.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956    0.8478   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117    1.8601   -0.7940 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4318    1.2330   -1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8818    1.9190   -2.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    1.8494   -3.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5618    1.4479   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5946    0.7853   -0.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6649    0.1844   -0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5387   -1.0698   -1.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085   -1.6660   -1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3150   -2.9168   -2.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5371   -3.7155   -1.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4514   -2.0895   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6171   -2.9964    0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6764   -0.8347    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5550   -0.0225   -0.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3565   -0.1500    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5538   -0.9076    1.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158    1.4359    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5816    1.3529    2.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403    0.3293    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2621    0.1198    2.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496    1.7466   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    2.9992    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    1.9917   -2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144    1.4821   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058    2.2733    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    1.5624    1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    0.9612    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1065    2.0094   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9213   -0.5843    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8766   -1.1294   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5258    0.9054    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8804    0.3880   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3351    0.8851   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8005   -1.3701   -1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7977   -2.5996   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5407   -2.6741   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1334   -0.8054    2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8658   -2.4940    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1945   -2.2977    3.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0945   -0.5174    3.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1859   -3.9334    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2371   -2.5149    2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0376   -1.2854    3.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4871    0.1887    3.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117   -1.0323    2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2997    1.9711    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1180    1.3601    2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878    2.5281    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7046   -1.2466   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204    0.2923   -2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286   -1.4658   -1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655   -1.0382    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928   -1.6456   -1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820   -0.1057   -2.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892   -0.3591   -2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495   -1.7075   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2781   -1.2595    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955    0.3841    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -1.0072    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    0.0225   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038    0.0512   -0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2114    0.1796   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7422    1.3402   -3.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2039    2.9591   -2.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9984    1.1217   -4.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7621    2.5695   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5277    0.7347   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3808   -1.0402   -2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7236   -2.6555   -3.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2162   -3.4333   -2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9681   -4.5921   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4200   -2.5653   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0297   -3.2340    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0552   -1.1507    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8485    0.7530    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5880    0.8165    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8602   -0.7867    2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2015    2.3813    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1986    0.8233    2.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232   -0.6169    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7873   -0.6071    2.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936    3.8097    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714    3.4471   -0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.8279    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    1.2051   -2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450    2.9496   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976    1.9985   -2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073    1.9730   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9288    3.2572    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    2.5389    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    0.7579    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258    2.3086    2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5611    2.1193   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232    2.9912   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1562    1.7269   -0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4343    0.3308    0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6170   -2.1012   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8957   -0.3983   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₄₂H₆₈O₁₃

Average Molecular Weight

780.9815

Monoisotopic Molecular Weight

780.465992262

IUPAC Name

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

Traditional Name

10-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

32725-74-9

SMILES

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

InChI Identifier

InChI=1S/C42H68O13/c1-37(2)14-16-42(36(50)51)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-34-32(49)30(47)33(24(20-44)53-34)55-35-31(48)29(46)28(45)23(19-43)52-35/h8,22-35,43-49H,9-20H2,1-7H3,(H,50,51)

InChI Key

WIGHCPZBXOGLKE-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
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Acetal
Monocarboxylic acid or derivatives
Polyol
Organic oxygen compound
Organic oxide
Alcohol
Carbonyl group
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0033170)
Cell membrane (HMDB: HMDB0033170)

Cellular substructure

Extracellular (HMDB: HMDB0033170)
Membrane (HMDB: HMDB0033170)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033170)

Source

Endogenous

Endogenous (HMDB: HMDB0033170)

Animal

Animal (HMDB: HMDB0033170)

Exogenous

Food

Food (HMDB: HMDB0033170)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0033170)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0033170)

Cellular process

Cell signaling (HMDB: HMDB0033170)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0033170)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033170)

Nutrient

Nutrient (HMDB: HMDB0033170)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033170)

Emulsifier (HMDB: HMDB0033170)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	260 - 262 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.013 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.065 g/L	ALOGPS
logP	3.62	ALOGPS
logP	3.05	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	215.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	198.45 m³·mol⁻¹	ChemAxon
Polarizability	86.64 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]-	304.88	30932474
DeepCCS	[M+Na]+	279.292	30932474
AllCCS	[M+H]+	276.5	32859911
AllCCS	[M+H-H2O]+	276.4	32859911
AllCCS	[M+NH4]+	276.6	32859911
AllCCS	[M+Na]+	276.6	32859911
AllCCS	[M-H]-	232.6	32859911
AllCCS	[M+Na-2H]-	238.1	32859911
AllCCS	[M+HCOO]-	244.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Calenduloside A	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O	3558.5	Standard polar	33892256
Calenduloside A	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O	5252.9	Standard non polar	33892256
Calenduloside A	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O	6073.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Calenduloside A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calenduloside A GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calenduloside A GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calenduloside A GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calenduloside A GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calenduloside A GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calenduloside A GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calenduloside A GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calenduloside A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calenduloside A GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calenduloside A GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calenduloside A GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calenduloside A GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calenduloside A GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calenduloside A GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calenduloside A GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calenduloside A 10V, Positive-QTOF	splash10-0r09-0000914600-84430329ad3a3b9b1eb7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calenduloside A 20V, Positive-QTOF	splash10-0a4r-0101913000-9879140498ddb2cd6863	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calenduloside A 40V, Positive-QTOF	splash10-0a4i-1303911000-b27a789c109e77cd4da0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calenduloside A 10V, Negative-QTOF	splash10-0570-0310713900-19696f9e16c316fae8f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calenduloside A 20V, Negative-QTOF	splash10-0bt9-1301921200-d4d64bc47df5f6c39700	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calenduloside A 40V, Negative-QTOF	splash10-0a4i-2300900000-30486c8e7daae63d175a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calenduloside A 10V, Positive-QTOF	splash10-01qj-0604702900-fb8c0cd53a20dafbe31e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calenduloside A 20V, Positive-QTOF	splash10-01qd-3914122300-53c83682b24fdc03f987	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calenduloside A 40V, Positive-QTOF	splash10-000b-2910011100-cac57515be14f2cddd21	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calenduloside A 10V, Negative-QTOF	splash10-004i-0000012900-308683e952d4775af2b9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calenduloside A 20V, Negative-QTOF	splash10-004i-5401014900-212ae49d75ffc47dda11	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calenduloside A 40V, Negative-QTOF	splash10-0a4i-9100053000-26d07c7fedfb74b2188d	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB011179

KNApSAcK ID

C00055344

Chemspider ID

2682243

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3439408

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1833591

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 ]
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Showing metabocard for Calenduloside A (HMDB0033170)

MOL for HMDB0033170 (Calenduloside A)

3D MOL for HMDB0033170 (Calenduloside A)

3D SDF for HMDB0033170 (Calenduloside A)

3D-SDF for HMDB0033170 (Calenduloside A)

PDB for HMDB0033170 (Calenduloside A)

3D PDB for HMDB0033170 (Calenduloside A)

SMILES for HMDB0033170 (Calenduloside A)

INCHI for HMDB0033170 (Calenduloside A)

Structure for HMDB0033170 (Calenduloside A)

3D Structure for HMDB0033170 (Calenduloside A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra