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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:46 UTC

Update Date

2022-03-07 02:53:08 UTC

HMDB ID

HMDB0031835

Secondary Accession Numbers

HMDB31835

Metabolite Identification

Common Name

Asparagoside C

Description

3-O-trans-Feruloyleuscaphic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3-O-trans-Feruloyleuscaphic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061306092D          

 52 59  0  0  0  0            999 V2000
    2.5224   -0.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2004   -0.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545   -0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4876   -2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -2.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8476   -0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3768   -0.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0240   -0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -1.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7645   -1.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834   -2.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5953    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8754   -4.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8594   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365   -1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5514   -0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9409   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2179   -1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2937   -1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7470   -1.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701   -1.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1505   -1.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9656   -0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3287   -3.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2843   -1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7892   -0.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1523   -3.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1595   -1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7062   -2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2354   -2.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6056   -2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8826   -2.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4118   -1.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5707   -1.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0998   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646   -1.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0486    0.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0518   -4.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2425   -0.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5226   -4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9831   -1.5359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0765   -2.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6887   -1.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734   -0.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0415   -1.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5123   -1.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9584   -2.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4293   -2.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349   -2.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 18  1  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19  2  1  0  0  0  0
 20  5  1  0  0  0  0
 20 13  1  0  0  0  0
 21  8  1  0  0  0  0
 21 13  1  0  0  0  0
 22  6  1  0  0  0  0
 23  9  1  0  0  0  0
 23 22  1  0  0  0  0
 24 14  1  0  0  0  0
 24 22  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 19  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 29  1  0  0  0  0
 32 31  1  0  0  0  0
 34 30  1  0  0  0  0
 34 33  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37  3  1  0  0  0  0
 37 10  1  0  0  0  0
 37 20  1  0  0  0  0
 37 23  1  0  0  0  0
 38  4  1  0  0  0  0
 38 11  1  0  0  0  0
 38 24  1  0  0  0  0
 38 28  1  0  0  0  0
 39 12  1  0  0  0  0
 39 19  1  0  0  0  0
 40 15  1  0  0  0  0
 41 16  1  0  0  0  0
 42 29  1  0  0  0  0
 43 30  1  0  0  0  0
 44 31  1  0  0  0  0
 45 32  1  0  0  0  0
 46 33  1  0  0  0  0
 47 17  1  0  0  0  0
 47 39  1  0  0  0  0
 48 21  1  0  0  0  0
 48 36  1  0  0  0  0
 49 26  1  0  0  0  0
 49 35  1  0  0  0  0
 50 27  1  0  0  0  0
 50 36  1  0  0  0  0
 51 34  1  0  0  0  0
 51 35  1  0  0  0  0
 52 25  1  0  0  0  0
 52 39  1  0  0  0  0
M  END

HMDB0031835
     RDKit          3D
Asparagoside C
116123  0  0  0  0  0  0  0  0999 V2000
   11.4124    1.4151   -1.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574    1.1171   -1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1687    1.1874    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4347    0.0546    0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -0.3005    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4317   -0.6355   -1.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6458   -0.2558   -1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5678   -1.4044    0.8630 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2638   -1.4444    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222   -1.6286    1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530   -0.4698    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197   -0.9210    1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160    0.0445    2.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952    0.5406    1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -0.5716    1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752   -0.1419    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213    0.4497   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6056   -0.3997   -1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540    0.1846   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365    0.2032   -2.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2819    0.5418   -3.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5530    2.0308   -3.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4632    2.6023   -1.8047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4134   -0.2549   -2.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4668   -1.5425   -2.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3052   -0.2982   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1621   -1.2772   -0.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0242   -0.6865    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3330   -0.7945   -0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1381    0.0654    0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1482    1.4586    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9648    2.3136    0.7730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7636    0.1788    2.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9725    1.2791    2.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1127   -1.1279    2.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9648   -2.1622    2.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8154   -1.3399    1.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6070   -2.7125    1.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891   -0.7191   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7088   -0.8387    0.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5865    0.8630   -1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247    0.2344   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675   -0.9280   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637   -2.0271   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -1.4490    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108   -1.5780   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994   -0.4554   -1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678    0.1994   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226    1.6621   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0272   -0.0437   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614    0.7305    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124    1.1174    1.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8833    2.1819   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0826    0.5288   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2592    1.8145   -2.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3534    1.8568   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    2.1900    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2591    1.0715    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3135    0.1485    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1119   -0.8495    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4200   -1.0207   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5328   -0.2372   -2.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2613   -2.2078   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6334   -1.6667    2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756   -2.6130    1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891    0.2309    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108   -1.8053    2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538    0.9183    2.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -0.3559    3.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244    1.4374    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481    0.8859    2.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   -1.4410    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0143   -1.0543    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378    0.5423    1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341    1.3828   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782    1.2135   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2990    0.2626   -4.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5549    2.2693   -3.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7967    2.4869   -3.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9997    3.4247   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3599    0.2548   -2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7351   -2.2180   -2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5153    0.6860   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8095    0.4117    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1843   -0.3066    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5390    1.3957   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1310    1.8830    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6235    2.7866    0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6757    0.2801    2.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1152    1.0562    2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9184   -1.0749    3.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9027   -1.8465    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9699   -0.8434    2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3563   -3.0568    2.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7377   -1.7296   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0479   -1.7415    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685    0.7349   -2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486    1.9874   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833    0.9618   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608   -0.1716   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479   -1.7696   -1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947   -2.9424   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9048   -2.3666   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914   -2.5542    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207   -2.5337   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282   -1.7437   -1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740   -0.8635   -2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    0.3087   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425    1.8611    0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0199    2.3423    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9476    1.9162   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2709   -0.1206   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2459    1.8411    2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
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 52116  1  0
M  END


  Mrv0541 05061306092D          

 52 59  0  0  0  0            999 V2000
    2.5224   -0.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2004   -0.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545   -0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4876   -2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -2.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8476   -0.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3768   -0.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0240   -0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -1.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7645   -1.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834   -2.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5953    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8754   -4.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8594   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365   -1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9409   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2179   -1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2937   -1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7470   -1.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4701   -1.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1505   -1.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9656   -0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3287   -3.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2843   -1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7892   -0.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1523   -3.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1595   -1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7062   -2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2354   -2.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0486    0.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0518   -4.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5226   -4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9831   -1.5359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0765   -2.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6734   -0.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0415   -1.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5123   -1.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9584   -2.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4293   -2.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349   -2.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 18  1  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19  2  1  0  0  0  0
 20  5  1  0  0  0  0
 20 13  1  0  0  0  0
 21  8  1  0  0  0  0
 21 13  1  0  0  0  0
 22  6  1  0  0  0  0
 23  9  1  0  0  0  0
 23 22  1  0  0  0  0
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 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
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 31 29  1  0  0  0  0
 32 31  1  0  0  0  0
 34 30  1  0  0  0  0
 34 33  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37  3  1  0  0  0  0
 37 10  1  0  0  0  0
 37 20  1  0  0  0  0
 37 23  1  0  0  0  0
 38  4  1  0  0  0  0
 38 11  1  0  0  0  0
 38 24  1  0  0  0  0
 38 28  1  0  0  0  0
 39 12  1  0  0  0  0
 39 19  1  0  0  0  0
 40 15  1  0  0  0  0
 41 16  1  0  0  0  0
 42 29  1  0  0  0  0
 43 30  1  0  0  0  0
 44 31  1  0  0  0  0
 45 32  1  0  0  0  0
 46 33  1  0  0  0  0
 47 17  1  0  0  0  0
 47 39  1  0  0  0  0
 48 21  1  0  0  0  0
 48 36  1  0  0  0  0
 49 26  1  0  0  0  0
 49 35  1  0  0  0  0
 50 27  1  0  0  0  0
 50 36  1  0  0  0  0
 51 34  1  0  0  0  0
 51 35  1  0  0  0  0
 52 25  1  0  0  0  0
 52 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031835

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-33(46)34(30(43)27(16-41)50-36)51-35-32(45)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3

> <INCHI_KEY>
ZJCKMLSMXPLTKX-UHFFFAOYSA-N

> <FORMULA>
C39H64O13

> <MOLECULAR_WEIGHT>
740.9177

> <EXACT_MASS>
740.434692134

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
83.1616021607716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.791213643999999

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.45852262366509

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.940042599732312

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835653396

> <JCHEM_POLAR_SURFACE_AREA>
196.98999999999995

> <JCHEM_REFRACTIVITY>
184.24250000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031835
     RDKit          3D
Asparagoside C
116123  0  0  0  0  0  0  0  0999 V2000
   11.4124    1.4151   -1.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574    1.1171   -1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1687    1.1874    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4347    0.0546    0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -0.3005    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4317   -0.6355   -1.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6458   -0.2558   -1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5678   -1.4044    0.8630 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2638   -1.4444    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222   -1.6286    1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530   -0.4698    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197   -0.9210    1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160    0.0445    2.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952    0.5406    1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -0.5716    1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752   -0.1419    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213    0.4497   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6056   -0.3997   -1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540    0.1846   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365    0.2032   -2.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2819    0.5418   -3.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5530    2.0308   -3.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4632    2.6023   -1.8047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4134   -0.2549   -2.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4668   -1.5425   -2.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3052   -0.2982   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1621   -1.2772   -0.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0242   -0.6865    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3330   -0.7945   -0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1381    0.0654    0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1482    1.4586    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9648    2.3136    0.7730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7636    0.1788    2.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9725    1.2791    2.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1127   -1.1279    2.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9648   -2.1622    2.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8154   -1.3399    1.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6070   -2.7125    1.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891   -0.7191   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7088   -0.8387    0.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5865    0.8630   -1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247    0.2344   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675   -0.9280   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637   -2.0271   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -1.4490    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108   -1.5780   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994   -0.4554   -1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678    0.1994   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226    1.6621   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0272   -0.0437   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614    0.7305    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124    1.1174    1.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8833    2.1819   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0826    0.5288   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2592    1.8145   -2.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3534    1.8568   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    2.1900    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2591    1.0715    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3135    0.1485    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1119   -0.8495    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4200   -1.0207   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5328   -0.2372   -2.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2613   -2.2078   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9184   -1.0749    3.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9027   -1.8465    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3563   -3.0568    2.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7377   -1.7296   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9685    0.7349   -2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486    1.9874   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833    0.9618   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608   -0.1716   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479   -1.7696   -1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947   -2.9424   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9048   -2.3666   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914   -2.5542    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207   -2.5337   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282   -1.7437   -1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740   -0.8635   -2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    0.3087   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425    1.8611    0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0199    2.3423    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9476    1.9162   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2709   -0.1206   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3904    1.5975   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735    0.2421    2.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761    1.6751    2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2459    1.8411    2.1267 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       4.708  -1.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.130   0.204   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.174  -0.685   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.422  -0.497   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.710  -4.724   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.173  -4.635   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.772  -3.342   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.249  -0.864   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.637  -0.596   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.711  -0.775   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.099  -0.506   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.291  -3.592   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.094  -3.527   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.849  -4.252   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.245   0.064   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.167  -7.656   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.204  -0.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.228  -1.901   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.363  -1.318   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.556  -3.438   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.940  -2.241   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.482  -3.259   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.328  -1.972   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.944  -3.169   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.481  -3.545   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.936  -1.312   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.014  -6.369   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.731  -2.025   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.473  -1.401   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.551  -6.458   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.164  -2.778   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.318  -4.064   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.706  -3.796   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.397  -5.172   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      27.781  -3.975   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.169  -3.706   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.865  -2.062   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.253  -1.793   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.267  -2.401   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      28.091   1.351   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      20.630  -7.566   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      30.319  -0.115   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      25.242  -7.835   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      31.702  -2.867   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      30.009  -5.440   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      25.552  -2.509   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.724  -0.960   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      22.477  -2.330   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      27.090  -2.599   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      22.322  -4.993   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      26.935  -5.261   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.958  -3.777   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   37                                                            
CONECT    4   38                                                            
CONECT    5    6   20                                                       
CONECT    6    5   22                                                       
CONECT    7   12   18                                                       
CONECT    8   10   21                                                       
CONECT    9   11   23                                                       
CONECT   10    8   37                                                       
CONECT   11    9   38                                                       
CONECT   12    7   39                                                       
CONECT   13   20   21                                                       
CONECT   14   24   25                                                       
CONECT   15   26   40                                                       
CONECT   16   27   41                                                       
CONECT   17   18   47                                                       
CONECT   18    1    7   17                                                  
CONECT   19    2   28   39                                                  
CONECT   20    5   13   37                                                  
CONECT   21    8   13   48                                                  
CONECT   22    6   23   24                                                  
CONECT   23    9   22   37                                                  
CONECT   24   14   22   38                                                  
CONECT   25   14   28   52                                                  
CONECT   26   15   29   49                                                  
CONECT   27   16   30   50                                                  
CONECT   28   19   25   38                                                  
CONECT   29   26   31   42                                                  
CONECT   30   27   34   43                                                  
CONECT   31   29   32   44                                                  
CONECT   32   31   35   45                                                  
CONECT   33   34   36   46                                                  
CONECT   34   30   33   51                                                  
CONECT   35   32   49   51                                                  
CONECT   36   33   48   50                                                  
CONECT   37    3   10   20   23                                             
CONECT   38    4   11   24   28                                             
CONECT   39   12   19   47   52                                             
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   29                                                            
CONECT   43   30                                                            
CONECT   44   31                                                            
CONECT   45   32                                                            
CONECT   46   33                                                            
CONECT   47   17   39                                                       
CONECT   48   21   36                                                       
CONECT   49   26   35                                                       
CONECT   50   27   36                                                       
CONECT   51   34   35                                                       
CONECT   52   25   39                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  118    0
END

COMPND    HMDB0031835
HETATM    1  C1  UNL     1      11.412   1.415  -1.774  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.057   1.117  -1.143  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.169   1.187   0.343  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.435   0.055   0.974  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.200  -0.300   0.258  1.00  0.00           C  
HETATM    6  O1  UNL     1       8.432  -0.635  -1.046  1.00  0.00           O  
HETATM    7  C6  UNL     1       9.646  -0.256  -1.557  1.00  0.00           C  
HETATM    8  O2  UNL     1       7.568  -1.404   0.863  1.00  0.00           O  
HETATM    9  C7  UNL     1       6.264  -1.444   0.315  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.222  -1.629   1.366  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.253  -0.470   1.196  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.820  -0.921   1.430  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.116   0.045   2.308  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.795   0.541   1.815  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.030  -0.572   1.145  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.375  -0.142   0.949  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.721   0.450  -0.352  1.00  0.00           C  
HETATM   18  O3  UNL     1      -2.606  -0.400  -1.048  1.00  0.00           O  
HETATM   19  C16 UNL     1      -3.854   0.185  -1.261  1.00  0.00           C  
HETATM   20  O4  UNL     1      -4.036   0.203  -2.627  1.00  0.00           O  
HETATM   21  C17 UNL     1      -5.282   0.542  -3.072  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.553   2.031  -3.059  1.00  0.00           C  
HETATM   23  O5  UNL     1      -5.463   2.602  -1.805  1.00  0.00           O  
HETATM   24  C19 UNL     1      -6.413  -0.255  -2.463  1.00  0.00           C  
HETATM   25  O6  UNL     1      -6.467  -1.542  -2.985  1.00  0.00           O  
HETATM   26  C20 UNL     1      -6.305  -0.298  -0.964  1.00  0.00           C  
HETATM   27  O7  UNL     1      -7.162  -1.277  -0.487  1.00  0.00           O  
HETATM   28  C21 UNL     1      -8.024  -0.686   0.429  1.00  0.00           C  
HETATM   29  O8  UNL     1      -9.333  -0.795  -0.025  1.00  0.00           O  
HETATM   30  C22 UNL     1     -10.138   0.065   0.683  1.00  0.00           C  
HETATM   31  C23 UNL     1     -10.148   1.459   0.047  1.00  0.00           C  
HETATM   32  O9  UNL     1     -10.965   2.314   0.773  1.00  0.00           O  
HETATM   33  C24 UNL     1      -9.764   0.179   2.142  1.00  0.00           C  
HETATM   34  O10 UNL     1      -8.972   1.279   2.408  1.00  0.00           O  
HETATM   35  C25 UNL     1      -9.113  -1.128   2.564  1.00  0.00           C  
HETATM   36  O11 UNL     1      -9.965  -2.162   2.199  1.00  0.00           O  
HETATM   37  C26 UNL     1      -7.815  -1.340   1.774  1.00  0.00           C  
HETATM   38  O12 UNL     1      -7.607  -2.713   1.665  1.00  0.00           O  
HETATM   39  C27 UNL     1      -4.889  -0.719  -0.631  1.00  0.00           C  
HETATM   40  O13 UNL     1      -4.709  -0.839   0.750  1.00  0.00           O  
HETATM   41  C28 UNL     1      -0.586   0.863  -1.227  1.00  0.00           C  
HETATM   42  C29 UNL     1       0.725   0.234  -1.036  1.00  0.00           C  
HETATM   43  C30 UNL     1       0.768  -0.928  -0.099  1.00  0.00           C  
HETATM   44  C31 UNL     1      -0.064  -2.027  -0.790  1.00  0.00           C  
HETATM   45  C32 UNL     1       2.120  -1.449   0.240  1.00  0.00           C  
HETATM   46  C33 UNL     1       3.011  -1.578  -0.982  1.00  0.00           C  
HETATM   47  C34 UNL     1       3.899  -0.455  -1.283  1.00  0.00           C  
HETATM   48  C35 UNL     1       4.568   0.199  -0.077  1.00  0.00           C  
HETATM   49  C36 UNL     1       4.223   1.662  -0.162  1.00  0.00           C  
HETATM   50  C37 UNL     1       6.027  -0.044  -0.230  1.00  0.00           C  
HETATM   51  C38 UNL     1       7.061   0.730   0.398  1.00  0.00           C  
HETATM   52  C39 UNL     1       7.012   1.117   1.806  1.00  0.00           C  
HETATM   53  H1  UNL     1      11.883   2.182  -1.107  1.00  0.00           H  
HETATM   54  H2  UNL     1      12.083   0.529  -1.749  1.00  0.00           H  
HETATM   55  H3  UNL     1      11.259   1.815  -2.777  1.00  0.00           H  
HETATM   56  H4  UNL     1       9.353   1.857  -1.572  1.00  0.00           H  
HETATM   57  H5  UNL     1       9.894   2.190   0.699  1.00  0.00           H  
HETATM   58  H6  UNL     1      11.259   1.072   0.617  1.00  0.00           H  
HETATM   59  H7  UNL     1       9.313   0.148   2.075  1.00  0.00           H  
HETATM   60  H8  UNL     1      10.112  -0.849   0.869  1.00  0.00           H  
HETATM   61  H9  UNL     1      10.420  -1.021  -1.353  1.00  0.00           H  
HETATM   62  H10 UNL     1       9.533  -0.237  -2.680  1.00  0.00           H  
HETATM   63  H11 UNL     1       6.261  -2.208  -0.480  1.00  0.00           H  
HETATM   64  H12 UNL     1       5.633  -1.667   2.396  1.00  0.00           H  
HETATM   65  H13 UNL     1       4.676  -2.613   1.255  1.00  0.00           H  
HETATM   66  H14 UNL     1       4.489   0.231   2.026  1.00  0.00           H  
HETATM   67  H15 UNL     1       3.011  -1.805   2.140  1.00  0.00           H  
HETATM   68  H16 UNL     1       2.754   0.918   2.542  1.00  0.00           H  
HETATM   69  H17 UNL     1       1.887  -0.356   3.349  1.00  0.00           H  
HETATM   70  H18 UNL     1       0.924   1.437   1.178  1.00  0.00           H  
HETATM   71  H19 UNL     1       0.148   0.886   2.666  1.00  0.00           H  
HETATM   72  H20 UNL     1       0.087  -1.441   1.838  1.00  0.00           H  
HETATM   73  H21 UNL     1      -2.014  -1.054   1.145  1.00  0.00           H  
HETATM   74  H22 UNL     1      -1.638   0.542   1.810  1.00  0.00           H  
HETATM   75  H23 UNL     1      -2.334   1.383  -0.160  1.00  0.00           H  
HETATM   76  H24 UNL     1      -3.878   1.214  -0.821  1.00  0.00           H  
HETATM   77  H25 UNL     1      -5.299   0.263  -4.170  1.00  0.00           H  
HETATM   78  H26 UNL     1      -6.555   2.269  -3.468  1.00  0.00           H  
HETATM   79  H27 UNL     1      -4.797   2.487  -3.746  1.00  0.00           H  
HETATM   80  H28 UNL     1      -6.000   3.425  -1.801  1.00  0.00           H  
HETATM   81  H29 UNL     1      -7.360   0.255  -2.741  1.00  0.00           H  
HETATM   82  H30 UNL     1      -6.735  -2.218  -2.336  1.00  0.00           H  
HETATM   83  H31 UNL     1      -6.515   0.686  -0.506  1.00  0.00           H  
HETATM   84  H32 UNL     1      -7.810   0.412   0.546  1.00  0.00           H  
HETATM   85  H33 UNL     1     -11.184  -0.307   0.608  1.00  0.00           H  
HETATM   86  H34 UNL     1     -10.539   1.396  -0.983  1.00  0.00           H  
HETATM   87  H35 UNL     1      -9.131   1.883   0.038  1.00  0.00           H  
HETATM   88  H36 UNL     1     -11.624   2.787   0.196  1.00  0.00           H  
HETATM   89  H37 UNL     1     -10.676   0.280   2.786  1.00  0.00           H  
HETATM   90  H38 UNL     1      -8.115   1.056   2.854  1.00  0.00           H  
HETATM   91  H39 UNL     1      -8.918  -1.075   3.645  1.00  0.00           H  
HETATM   92  H40 UNL     1     -10.903  -1.847   2.155  1.00  0.00           H  
HETATM   93  H41 UNL     1      -6.970  -0.843   2.312  1.00  0.00           H  
HETATM   94  H42 UNL     1      -7.356  -3.057   2.546  1.00  0.00           H  
HETATM   95  H43 UNL     1      -4.738  -1.730  -1.067  1.00  0.00           H  
HETATM   96  H44 UNL     1      -5.048  -1.742   1.007  1.00  0.00           H  
HETATM   97  H45 UNL     1      -0.969   0.735  -2.287  1.00  0.00           H  
HETATM   98  H46 UNL     1      -0.449   1.987  -1.176  1.00  0.00           H  
HETATM   99  H47 UNL     1       1.483   0.962  -0.708  1.00  0.00           H  
HETATM  100  H48 UNL     1       1.061  -0.172  -2.039  1.00  0.00           H  
HETATM  101  H49 UNL     1      -0.348  -1.770  -1.810  1.00  0.00           H  
HETATM  102  H50 UNL     1       0.595  -2.942  -0.890  1.00  0.00           H  
HETATM  103  H51 UNL     1      -0.905  -2.367  -0.158  1.00  0.00           H  
HETATM  104  H52 UNL     1       1.891  -2.554   0.456  1.00  0.00           H  
HETATM  105  H53 UNL     1       3.621  -2.534  -0.949  1.00  0.00           H  
HETATM  106  H54 UNL     1       2.328  -1.744  -1.844  1.00  0.00           H  
HETATM  107  H55 UNL     1       4.674  -0.864  -2.011  1.00  0.00           H  
HETATM  108  H56 UNL     1       3.404   0.309  -1.955  1.00  0.00           H  
HETATM  109  H57 UNL     1       3.343   1.861   0.471  1.00  0.00           H  
HETATM  110  H58 UNL     1       5.020   2.342   0.149  1.00  0.00           H  
HETATM  111  H59 UNL     1       3.948   1.916  -1.190  1.00  0.00           H  
HETATM  112  H60 UNL     1       6.271  -0.121  -1.332  1.00  0.00           H  
HETATM  113  H61 UNL     1       7.390   1.598  -0.217  1.00  0.00           H  
HETATM  114  H62 UNL     1       7.074   0.242   2.520  1.00  0.00           H  
HETATM  115  H63 UNL     1       7.976   1.675   2.035  1.00  0.00           H  
HETATM  116  H64 UNL     1       6.246   1.841   2.127  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3    7   56
CONECT    3    4   57   58
CONECT    4    5   59   60
CONECT    5    6    8   51
CONECT    6    7
CONECT    7   61   62
CONECT    8    9
CONECT    9   10   50   63
CONECT   10   11   64   65
CONECT   11   12   48   66
CONECT   12   13   45   67
CONECT   13   14   68   69
CONECT   14   15   70   71
CONECT   15   16   43   72
CONECT   16   17   73   74
CONECT   17   18   41   75
CONECT   18   19
CONECT   19   20   39   76
CONECT   20   21
CONECT   21   22   24   77
CONECT   22   23   78   79
CONECT   23   80
CONECT   24   25   26   81
CONECT   25   82
CONECT   26   27   39   83
CONECT   27   28
CONECT   28   29   37   84
CONECT   29   30
CONECT   30   31   33   85
CONECT   31   32   86   87
CONECT   32   88
CONECT   33   34   35   89
CONECT   34   90
CONECT   35   36   37   91
CONECT   36   92
CONECT   37   38   93
CONECT   38   94
CONECT   39   40   95
CONECT   40   96
CONECT   41   42   97   98
CONECT   42   43   99  100
CONECT   43   44   45
CONECT   44  101  102  103
CONECT   45   46  104
CONECT   46   47  105  106
CONECT   47   48  107  108
CONECT   48   49   50
CONECT   49  109  110  111
CONECT   50   51  112
CONECT   51   52  113
CONECT   52  114  115  116
END

HMDB0031835
     RDKit          3D
Asparagoside C
116123  0  0  0  0  0  0  0  0999 V2000
   11.4124    1.4151   -1.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574    1.1171   -1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1687    1.1874    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4347    0.0546    0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1997   -0.3005    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4317   -0.6355   -1.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6458   -0.2558   -1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5678   -1.4044    0.8630 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2638   -1.4444    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222   -1.6286    1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530   -0.4698    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197   -0.9210    1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160    0.0445    2.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952    0.5406    1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -0.5716    1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752   -0.1419    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213    0.4497   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6056   -0.3997   -1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540    0.1846   -1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365    0.2032   -2.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2819    0.5418   -3.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5530    2.0308   -3.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4632    2.6023   -1.8047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4134   -0.2549   -2.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4668   -1.5425   -2.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3052   -0.2982   -0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1621   -1.2772   -0.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0242   -0.6865    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3330   -0.7945   -0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1381    0.0654    0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1482    1.4586    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9648    2.3136    0.7730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7636    0.1788    2.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9725    1.2791    2.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1127   -1.1279    2.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9648   -2.1622    2.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8154   -1.3399    1.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6070   -2.7125    1.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891   -0.7191   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7088   -0.8387    0.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5865    0.8630   -1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247    0.2344   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675   -0.9280   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637   -2.0271   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -1.4490    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108   -1.5780   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994   -0.4554   -1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678    0.1994   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226    1.6621   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0272   -0.0437   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614    0.7305    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124    1.1174    1.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8833    2.1819   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0826    0.5288   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2592    1.8145   -2.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3534    1.8568   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    2.1900    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2591    1.0715    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3135    0.1485    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1119   -0.8495    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4200   -1.0207   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5328   -0.2372   -2.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2613   -2.2078   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6334   -1.6667    2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756   -2.6130    1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891    0.2309    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108   -1.8053    2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538    0.9183    2.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -0.3559    3.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244    1.4374    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481    0.8859    2.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   -1.4410    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0143   -1.0543    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378    0.5423    1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341    1.3828   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782    1.2135   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2990    0.2626   -4.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5549    2.2693   -3.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7967    2.4869   -3.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9997    3.4247   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3599    0.2548   -2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7351   -2.2180   -2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5153    0.6860   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8095    0.4117    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1843   -0.3066    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5390    1.3957   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1310    1.8830    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6235    2.7866    0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6757    0.2801    2.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1152    1.0562    2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9184   -1.0749    3.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9027   -1.8465    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9699   -0.8434    2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3563   -3.0568    2.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7377   -1.7296   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0479   -1.7415    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685    0.7349   -2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486    1.9874   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833    0.9618   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608   -0.1716   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479   -1.7696   -1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947   -2.9424   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9048   -2.3666   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914   -2.5542    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207   -2.5337   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282   -1.7437   -1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740   -0.8635   -2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    0.3087   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425    1.8611    0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0199    2.3423    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9476    1.9162   -1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2709   -0.1206   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3904    1.5975   -0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0735    0.2421    2.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9761    1.6751    2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2459    1.8411    2.1267 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
3-O-trans-Feruloyleuscaphate	Generator

Chemical Formula

C₃₉H₆₄O₁₃

Average Molecular Weight

740.9177

Monoisotopic Molecular Weight

740.434692134

IUPAC Name

2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

60267-23-4

SMILES

CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-33(46)34(30(43)27(16-41)50-36)51-35-32(45)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3

InChI Key

ZJCKMLSMXPLTKX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Coumaric acid or derivatives
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Ether
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031835)

Biofluid or Excreta

Urine (HMDB: HMDB0031835)

Tissue substructure

Hepatic tissue (HMDB: HMDB0031835)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031835)

Source

Endogenous

Endogenous (HMDB: HMDB0031835)

Plant

Plant (HMDB: HMDB0031835)

Animal

Animal (HMDB: HMDB0031835)

Exogenous

Food

Food (HMDB: HMDB0031835)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031835)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031835)

Cellular process

Cell signaling (HMDB: HMDB0031835)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031835)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031835)

Molecular messenger

Signaling molecule (HMDB: HMDB0031835)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031835)

Emulsifier (HMDB: HMDB0031835)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	287 - 290 °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	0.12 g/L	ALOGPS
logP	1.77	ALOGPS
logP	1.79	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	196.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	184.24 m³·mol⁻¹	ChemAxon
Polarizability	83.16 Å³	ChemAxon
Number of Rings	8	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
DarkChem	[M+H]+	263.91	31661259
DarkChem	[M-H]-	250.544	31661259
DeepCCS	[M-2H]-	301.89	30932474
DeepCCS	[M+Na]+	276.578	30932474
AllCCS	[M+H]+	261.4	32859911
AllCCS	[M+H-H2O]+	261.2	32859911
AllCCS	[M+NH4]+	261.5	32859911
AllCCS	[M+Na]+	261.5	32859911
AllCCS	[M-H]-	235.3	32859911
AllCCS	[M+Na-2H]-	240.4	32859911
AllCCS	[M+HCOO]-	246.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Asparagoside C	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)OC11CCC(C)CO1	3678.2	Standard polar	33892256
Asparagoside C	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)OC11CCC(C)CO1	4961.9	Standard non polar	33892256
Asparagoside C	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)OC11CCC(C)CO1	5706.0	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 - Asparagoside C GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside C GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside C GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside C GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside C GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside C GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside C GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside C GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside C GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside C GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside C GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside C GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside C GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside C GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside C GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside C GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside C GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside C GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside C GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside C GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside C GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside C GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside C GC-MS (TMS_2_18) - 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 - Asparagoside C 10V, Positive-QTOF	splash10-0300-5106891700-0b9e99db08e6a94de7d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparagoside C 20V, Positive-QTOF	splash10-02vi-3244950000-515216ed2c0773ad37e7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparagoside C 40V, Positive-QTOF	splash10-014i-9206810000-5a34258fd1bb95d4bb1e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparagoside C 10V, Negative-QTOF	splash10-0170-6323532900-0524f0767aa125bd512c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparagoside C 20V, Negative-QTOF	splash10-014i-2505940200-f7e6bc55e8ced26a91f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparagoside C 40V, Negative-QTOF	splash10-014i-9603810000-2bbbb09a151465cb4b25	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparagoside C 10V, Negative-QTOF	splash10-000i-0000000900-9f2284646269591513d2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparagoside C 20V, Negative-QTOF	splash10-00kr-8100235900-8538b6a7fec4b3d35ef0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparagoside C 40V, Negative-QTOF	splash10-0a4i-9200112000-de9012de0d6d8e10153c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparagoside C 10V, Positive-QTOF	splash10-0006-0000020900-11fb8304cb8574b66385	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparagoside C 20V, Positive-QTOF	splash10-0002-0426980600-9c2913cdb3a8821af4d7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparagoside C 40V, Positive-QTOF	splash10-0a4l-9222564000-708c4cb9da961666cb17	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

FDB008518

KNApSAcK ID

Not Available

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

131751195

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 Asparagoside C (HMDB0031835)

MOL for HMDB0031835 (Asparagoside C)

3D MOL for HMDB0031835 (Asparagoside C)

3D SDF for HMDB0031835 (Asparagoside C)

3D-SDF for HMDB0031835 (Asparagoside C)

PDB for HMDB0031835 (Asparagoside C)

3D PDB for HMDB0031835 (Asparagoside C)

SMILES for HMDB0031835 (Asparagoside C)

INCHI for HMDB0031835 (Asparagoside C)

Structure for HMDB0031835 (Asparagoside C)

3D Structure for HMDB0031835 (Asparagoside C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra