Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:38:21 UTC

Update Date

2022-03-07 02:54:56 UTC

HMDB ID

HMDB0036485

Secondary Accession Numbers

HMDB36485

Metabolite Identification

Common Name

Trigoneoside XIb

Description

Trigoneoside XIb belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Trigoneoside XIb 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 05061309102D          

 63 70  0  0  0  0            999 V2000
    8.2940   -0.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029    1.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    1.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918   -0.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5726    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    1.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8605    0.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793   -0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458    1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5761    0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    3.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0015    0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941    0.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2894    0.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275    1.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431   -0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544    0.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0254   -0.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914   -0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8594    0.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715    2.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154    0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5367   -0.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8547    1.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915    2.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1379    1.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228    1.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167   -0.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4258    1.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4304    0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854   -0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142    0.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    0.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    0.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2883    0.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    3.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    1.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8454   -0.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680   -1.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5668    1.8360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802    2.8896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1333    2.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428    1.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281   -1.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7090    1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6248    1.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7183    0.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8741    0.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255    0.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1472    0.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    1.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5655    0.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124   -0.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 18  1  1  0  0  0  0
 18  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19  2  1  0  0  0  0
 20  5  1  0  0  0  0
 20 11  1  0  0  0  0
 21  6  1  0  0  0  0
 22  8  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 25 17  1  0  0  0  0
 26 11  1  0  0  0  0
 26 24  1  0  0  0  0
 27 12  1  0  0  0  0
 28 14  1  0  0  0  0
 29 15  1  0  0  0  0
 30 19  1  0  0  0  0
 30 27  1  0  0  0  0
 31 25  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 31  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 37  1  0  0  0  0
 40 36  1  0  0  0  0
 41 38  1  0  0  0  0
 42  3  1  0  0  0  0
 42  9  1  0  0  0  0
 42 23  1  0  0  0  0
 42 30  1  0  0  0  0
 43  4  1  0  0  0  0
 43 13  1  0  0  0  0
 43 20  1  0  0  0  0
 43 22  1  0  0  0  0
 44 10  1  0  0  0  0
 44 19  1  0  0  0  0
 45 14  1  0  0  0  0
 46 15  1  0  0  0  0
 47 24  1  0  0  0  0
 48 25  1  0  0  0  0
 49 31  1  0  0  0  0
 50 32  1  0  0  0  0
 51 33  1  0  0  0  0
 52 34  1  0  0  0  0
 53 35  1  0  0  0  0
 54 36  1  0  0  0  0
 55 37  1  0  0  0  0
 56 44  1  0  0  0  0
 57 16  1  0  0  0  0
 57 39  1  0  0  0  0
 58 17  1  0  0  0  0
 58 40  1  0  0  0  0
 59 26  1  0  0  0  0
 59 41  1  0  0  0  0
 60 28  1  0  0  0  0
 60 39  1  0  0  0  0
 61 29  1  0  0  0  0
 61 41  1  0  0  0  0
 62 38  1  0  0  0  0
 62 40  1  0  0  0  0
 63 27  1  0  0  0  0
 63 44  1  0  0  0  0
M  END

HMDB0036485
     RDKit          3D
Trigoneoside XIb
137144  0  0  0  0  0  0  0  0999 V2000
    7.6641   -2.8506   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1397   -1.4281   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9559   -0.4872   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9235   -0.8182    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7797    0.1540    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1907    1.4400    0.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -0.1884    1.7169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636    0.5680    1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   -0.1533    1.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -0.3816    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -0.4349    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -0.5404    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738   -0.9939    1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860    0.1935    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736   -0.0268    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3037   -0.8990   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4257   -0.3197   -1.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5027   -1.1659   -1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7801   -1.5975   -2.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5874   -2.7254   -2.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8589   -4.0085   -2.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9661   -4.1778   -3.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6794   -2.5469   -1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8221   -3.2387   -1.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9035   -1.0312   -1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1257   -0.6771   -0.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7108   -0.4742   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8288   -0.7753    0.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8088    0.3229    1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5754    0.3697    2.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6009    1.3337    3.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6494    2.3885    3.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3535    3.2792    2.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0417    1.8242    3.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7507    2.5443    2.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9132    0.3672    2.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1286   -0.0242    2.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850   -1.0396   -1.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9505   -1.3074   -2.8955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504    0.0882   -1.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7889    0.7405   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212    2.2407   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968    0.7308   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033    1.9582   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    1.9662   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    0.6309   -0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973    0.1772   -2.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015    0.8214   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488   -0.0140   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302   -1.4689   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8669   -1.3765    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3201   -0.1050    1.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607    0.3673    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4734    0.4067    1.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5423    0.6010    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8515    0.5610    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0611   -0.6582    1.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3639    1.8724   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5119    2.6327   -0.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1249    2.6180    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9553    3.7236   -0.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9171    1.7080   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6141    1.5709   -1.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   -2.8886   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4063   -3.3318    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5597   -3.4111   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8077   -1.1578   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3436    0.5309    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5736   -0.4484   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6361   -1.8713    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931   -0.5840    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    1.8653    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    1.5149    1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523   -1.1230    2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    0.4214    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844   -1.3827   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0418   -1.3404   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -1.2904    1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    0.4380    1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -1.8957    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232   -1.1737    2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825    0.9969    1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3898    0.9485    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1359   -0.5319    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5366   -1.9145   -0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2565   -2.0913   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1684   -2.8467   -3.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6032   -4.8430   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3029   -3.9972   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8633   -3.3454   -3.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3301   -2.8564   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7074   -4.1819   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7826   -0.6833   -2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8618   -0.7197   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6332    0.6264   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7850    1.2764    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6109    1.8511    3.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7347    0.8737    4.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6253    3.0116    4.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1897    3.5684    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5953    1.8850    3.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4310    2.0192    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6746   -0.2070    3.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8311   -0.1364    2.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172   -1.9702   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641   -0.5540   -3.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037   -0.1589   -2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9137    0.8907   -2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788    2.6472    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    2.2768   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779    2.7608   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160    0.6099   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    2.0385    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935    2.8814   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    2.7588   -0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809    2.3710   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    0.8866   -2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660    0.2648   -2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -0.8078   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1324    1.8995   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714    0.4511   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565   -1.8885    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428   -1.9347   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273   -1.8107   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6962   -2.1298    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1115   -1.6053    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4803   -0.3299   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5118   -0.2595   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9045    1.3432    1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6560    0.7181    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3640   -1.3015    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2984    1.6150   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8674    3.0177   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2894    2.9367    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8347    4.1437   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0372    2.1694    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9230    2.2299   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 16 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
  2 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 55 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 49  5  1  0
 62 53  1  0
 48  8  1  0
 46 10  1  0
 43 11  1  0
 41 14  1  0
 27 18  1  0
 36 29  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  2 67  1  0
  3 68  1  0
  3 69  1  0
  4 70  1  0
  4 71  1  0
  6 72  1  0
  8 73  1  0
  9 74  1  0
  9 75  1  0
 10 76  1  0
 11 77  1  0
 12 78  1  0
 12 79  1  0
 13 80  1  0
 13 81  1  0
 14 82  1  0
 15 83  1  0
 15 84  1  0
 16 85  1  0
 18 86  1  0
 20 87  1  0
 21 88  1  0
 21 89  1  0
 22 90  1  0
 23 91  1  0
 24 92  1  0
 25 93  1  0
 26 94  1  0
 27 95  1  0
 29 96  1  0
 31 97  1  0
 31 98  1  0
 32 99  1  0
 33100  1  0
 34101  1  0
 35102  1  0
 36103  1  0
 37104  1  0
 38105  1  0
 39106  1  0
 40107  1  0
 40108  1  0
 42109  1  0
 42110  1  0
 42111  1  0
 43112  1  0
 44113  1  0
 44114  1  0
 45115  1  0
 45116  1  0
 47117  1  0
 47118  1  0
 47119  1  0
 48120  1  0
 49121  1  0
 50122  1  0
 50123  1  0
 50124  1  0
 51125  1  0
 51126  1  0
 53127  1  0
 55128  1  0
 56129  1  0
 56130  1  0
 57131  1  0
 58132  1  0
 59133  1  0
 60134  1  0
 61135  1  0
 62136  1  0
 63137  1  0
M  END


  Mrv0541 05061309102D          

 63 70  0  0  0  0            999 V2000
    8.2940   -0.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029    1.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    1.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918   -0.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5726    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    1.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8605    0.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793   -0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458    1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5761    0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    3.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0015    0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941    0.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2894    0.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275    1.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431   -0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544    0.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0254   -0.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914   -0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8594    0.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715    2.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154    0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5367   -0.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8547    1.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915    2.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1379    1.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228    1.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167   -0.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4258    1.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4304    0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854   -0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142    0.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    0.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    0.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2883    0.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    3.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    1.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8454   -0.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8680   -1.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5668    1.8360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8802    2.8896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1333    2.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5428    1.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281   -1.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7090    1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6248    1.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7183    0.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8741    0.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255    0.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1472    0.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    1.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5655    0.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124   -0.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 18  1  1  0  0  0  0
 18  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19  2  1  0  0  0  0
 20  5  1  0  0  0  0
 20 11  1  0  0  0  0
 21  6  1  0  0  0  0
 22  8  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 25 17  1  0  0  0  0
 26 11  1  0  0  0  0
 26 24  1  0  0  0  0
 27 12  1  0  0  0  0
 28 14  1  0  0  0  0
 29 15  1  0  0  0  0
 30 19  1  0  0  0  0
 30 27  1  0  0  0  0
 31 25  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 31  1  0  0  0  0
 37 34  1  0  0  0  0
 38 35  1  0  0  0  0
 39 37  1  0  0  0  0
 40 36  1  0  0  0  0
 41 38  1  0  0  0  0
 42  3  1  0  0  0  0
 42  9  1  0  0  0  0
 42 23  1  0  0  0  0
 42 30  1  0  0  0  0
 43  4  1  0  0  0  0
 43 13  1  0  0  0  0
 43 20  1  0  0  0  0
 43 22  1  0  0  0  0
 44 10  1  0  0  0  0
 44 19  1  0  0  0  0
 45 14  1  0  0  0  0
 46 15  1  0  0  0  0
 47 24  1  0  0  0  0
 48 25  1  0  0  0  0
 49 31  1  0  0  0  0
 50 32  1  0  0  0  0
 51 33  1  0  0  0  0
 52 34  1  0  0  0  0
 53 35  1  0  0  0  0
 54 36  1  0  0  0  0
 55 37  1  0  0  0  0
 56 44  1  0  0  0  0
 57 16  1  0  0  0  0
 57 39  1  0  0  0  0
 58 17  1  0  0  0  0
 58 40  1  0  0  0  0
 59 26  1  0  0  0  0
 59 41  1  0  0  0  0
 60 28  1  0  0  0  0
 60 39  1  0  0  0  0
 61 29  1  0  0  0  0
 61 41  1  0  0  0  0
 62 38  1  0  0  0  0
 62 40  1  0  0  0  0
 63 27  1  0  0  0  0
 63 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036485

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H74O19/c1-18(16-57-39-37(55)34(52)32(50)28(14-45)60-39)7-10-44(56)19(2)30-27(63-44)12-23-21-6-5-20-11-26(24(47)13-43(20,4)22(21)8-9-42(23,30)3)59-41-38(35(53)33(51)29(15-46)61-41)62-40-36(54)31(49)25(48)17-58-40/h18-41,45-56H,5-17H2,1-4H3

> <INCHI_KEY>
RLAUJYFETVMGAO-UHFFFAOYSA-N

> <FORMULA>
C44H74O19

> <MOLECULAR_WEIGHT>
907.047

> <EXACT_MASS>
906.482430186

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
98.05467932364522

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(16-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-1.5858942389999986

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.044901252399226

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.55817535856781

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483772987566265

> <JCHEM_POLAR_SURFACE_AREA>
307.37000000000006

> <JCHEM_REFRACTIVITY>
215.56490000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(16-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036485
     RDKit          3D
Trigoneoside XIb
137144  0  0  0  0  0  0  0  0999 V2000
    7.6641   -2.8506   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1397   -1.4281   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9559   -0.4872   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9235   -0.8182    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7797    0.1540    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1907    1.4400    0.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -0.1884    1.7169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636    0.5680    1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   -0.1533    1.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -0.3816    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -0.4349    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -0.5404    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738   -0.9939    1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860    0.1935    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736   -0.0268    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3037   -0.8990   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4257   -0.3197   -1.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5027   -1.1659   -1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7801   -1.5975   -2.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5874   -2.7254   -2.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8589   -4.0085   -2.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9661   -4.1778   -3.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6794   -2.5469   -1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8221   -3.2387   -1.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9035   -1.0312   -1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1257   -0.6771   -0.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7108   -0.4742   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8288   -0.7753    0.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8088    0.3229    1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5754    0.3697    2.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6009    1.3337    3.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6494    2.3885    3.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3535    3.2792    2.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0417    1.8242    3.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7507    2.5443    2.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9132    0.3672    2.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1286   -0.0242    2.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850   -1.0396   -1.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9505   -1.3074   -2.8955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504    0.0882   -1.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7889    0.7405   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212    2.2407   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968    0.7308   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033    1.9582   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    1.9662   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    0.6309   -0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973    0.1772   -2.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015    0.8214   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488   -0.0140   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302   -1.4689   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8669   -1.3765    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3201   -0.1050    1.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607    0.3673    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4734    0.4067    1.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5423    0.6010    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8515    0.5610    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0611   -0.6582    1.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3639    1.8724   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5119    2.6327   -0.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1249    2.6180    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9553    3.7236   -0.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9171    1.7080   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6141    1.5709   -1.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   -2.8886   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4063   -3.3318    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5597   -3.4111   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8077   -1.1578   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3436    0.5309    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5736   -0.4484   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6361   -1.8713    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931   -0.5840    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    1.8653    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    1.5149    1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523   -1.1230    2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    0.4214    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844   -1.3827   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0418   -1.3404   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -1.2904    1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    0.4380    1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -1.8957    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232   -1.1737    2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825    0.9969    1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3898    0.9485    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1359   -0.5319    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5366   -1.9145   -0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2565   -2.0913   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1684   -2.8467   -3.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6032   -4.8430   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3029   -3.9972   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8633   -3.3454   -3.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3301   -2.8564   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7074   -4.1819   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7826   -0.6833   -2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8618   -0.7197   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6332    0.6264   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7850    1.2764    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6109    1.8511    3.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7347    0.8737    4.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6253    3.0116    4.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1897    3.5684    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5953    1.8850    3.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4310    2.0192    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6746   -0.2070    3.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8311   -0.1364    2.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172   -1.9702   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641   -0.5540   -3.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037   -0.1589   -2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9137    0.8907   -2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788    2.6472    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    2.2768   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779    2.7608   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160    0.6099   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    2.0385    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935    2.8814   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    2.7588   -0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809    2.3710   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    0.8866   -2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660    0.2648   -2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -0.8078   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1324    1.8995   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714    0.4511   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565   -1.8885    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428   -1.9347   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273   -1.8107   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6962   -2.1298    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1115   -1.6053    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4803   -0.3299   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5118   -0.2595   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9045    1.3432    1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6560    0.7181    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3640   -1.3015    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2984    1.6150   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8674    3.0177   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2894    2.9367    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8347    4.1437   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0372    2.1694    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9230    2.2299   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 16 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
  2 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 55 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 49  5  1  0
 62 53  1  0
 48  8  1  0
 46 10  1  0
 43 11  1  0
 41 14  1  0
 27 18  1  0
 36 29  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  2 67  1  0
  3 68  1  0
  3 69  1  0
  4 70  1  0
  4 71  1  0
  6 72  1  0
  8 73  1  0
  9 74  1  0
  9 75  1  0
 10 76  1  0
 11 77  1  0
 12 78  1  0
 12 79  1  0
 13 80  1  0
 13 81  1  0
 14 82  1  0
 15 83  1  0
 15 84  1  0
 16 85  1  0
 18 86  1  0
 20 87  1  0
 21 88  1  0
 21 89  1  0
 22 90  1  0
 23 91  1  0
 24 92  1  0
 25 93  1  0
 26 94  1  0
 27 95  1  0
 29 96  1  0
 31 97  1  0
 31 98  1  0
 32 99  1  0
 33100  1  0
 34101  1  0
 35102  1  0
 36103  1  0
 37104  1  0
 38105  1  0
 39106  1  0
 40107  1  0
 40108  1  0
 42109  1  0
 42110  1  0
 42111  1  0
 43112  1  0
 44113  1  0
 44114  1  0
 45115  1  0
 45116  1  0
 47117  1  0
 47118  1  0
 47119  1  0
 48120  1  0
 49121  1  0
 50122  1  0
 50123  1  0
 50124  1  0
 51125  1  0
 51126  1  0
 53127  1  0
 55128  1  0
 56129  1  0
 56130  1  0
 57131  1  0
 58132  1  0
 59133  1  0
 60134  1  0
 61135  1  0
 62136  1  0
 63137  1  0
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      15.482  -1.238   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.470   3.606   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.219   2.786   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.483   2.350   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.158  -1.712   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.689  -1.542   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.136   1.065   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.013   2.520   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.544   2.689   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.806   0.287   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.715  -0.640   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.988  -0.986   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.952   2.180   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.475   0.347   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.315   5.733   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.803   1.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.762   0.993   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.474   0.302   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.318   2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.246  -0.471   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.307  -0.132   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.395   1.109   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.838   0.038   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.421   2.011   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.381  -0.417   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.197   0.600   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.317  -0.209   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.138   1.110   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.933   4.323   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.989   1.296   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.469  -1.658   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.129   2.650   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.464   4.153   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.791   3.412   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.083   2.743   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.938  -1.488   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.461   2.635   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.171   1.502   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.470   1.095   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.319  -0.078   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.640   1.672   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.456   1.448   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.864   0.940   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.468   1.050   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      24.805   1.125   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.785   5.903   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -0.491   3.252   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -10.911  -0.587   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -9.087  -3.068   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      23.458   3.427   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -5.376   5.394   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      20.782   4.952   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -6.613   2.573   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -6.026  -2.729   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      18.123   3.397   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      12.366   2.300   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      18.141   0.317   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -7.232   1.163   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -1.728   0.431   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      20.808   0.332   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -2.021   3.082   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -4.789   0.092   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      10.850  -0.361   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   42                                                            
CONECT    4   43                                                            
CONECT    5    6   20                                                       
CONECT    6    5   21                                                       
CONECT    7   10   18                                                       
CONECT    8    9   22                                                       
CONECT    9    8   42                                                       
CONECT   10    7   44                                                       
CONECT   11   20   26                                                       
CONECT   12   23   27                                                       
CONECT   13   24   43                                                       
CONECT   14   28   45                                                       
CONECT   15   29   46                                                       
CONECT   16   18   57                                                       
CONECT   17   25   58                                                       
CONECT   18    1    7   16                                                  
CONECT   19    2   30   44                                                  
CONECT   20    5   11   43                                                  
CONECT   21    6   22   23                                                  
CONECT   22    8   21   43                                                  
CONECT   23   12   21   42                                                  
CONECT   24   13   26   47                                                  
CONECT   25   17   31   48                                                  
CONECT   26   11   24   59                                                  
CONECT   27   12   30   63                                                  
CONECT   28   14   32   60                                                  
CONECT   29   15   33   61                                                  
CONECT   30   19   27   42                                                  
CONECT   31   25   36   49                                                  
CONECT   32   28   34   50                                                  
CONECT   33   29   35   51                                                  
CONECT   34   32   37   52                                                  
CONECT   35   33   38   53                                                  
CONECT   36   31   40   54                                                  
CONECT   37   34   39   55                                                  
CONECT   38   35   41   62                                                  
CONECT   39   37   57   60                                                  
CONECT   40   36   58   62                                                  
CONECT   41   38   59   61                                                  
CONECT   42    3    9   23   30                                             
CONECT   43    4   13   20   22                                             
CONECT   44   10   19   56   63                                             
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   31                                                            
CONECT   50   32                                                            
CONECT   51   33                                                            
CONECT   52   34                                                            
CONECT   53   35                                                            
CONECT   54   36                                                            
CONECT   55   37                                                            
CONECT   56   44                                                            
CONECT   57   16   39                                                       
CONECT   58   17   40                                                       
CONECT   59   26   41                                                       
CONECT   60   28   39                                                       
CONECT   61   29   41                                                       
CONECT   62   38   40                                                       
CONECT   63   27   44                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  140    0
END

COMPND    HMDB0036485
HETATM    1  C1  UNL     1       7.664  -2.851  -0.498  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.140  -1.428  -0.190  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.956  -0.487  -0.159  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.923  -0.818   0.860  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.780   0.154   0.778  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.191   1.440   0.994  1.00  0.00           O  
HETATM    7  O2  UNL     1       3.773  -0.188   1.717  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.664   0.568   1.354  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.370  -0.153   1.492  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.810  -0.382   0.108  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.663  -0.435   0.036  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.243  -0.540   1.457  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.674  -0.994   1.229  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.386   0.194   0.626  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.874  -0.027   0.546  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.304  -0.899  -0.556  1.00  0.00           C  
HETATM   17  O3  UNL     1      -6.426  -0.320  -1.186  1.00  0.00           O  
HETATM   18  C15 UNL     1      -7.503  -1.166  -1.216  1.00  0.00           C  
HETATM   19  O4  UNL     1      -7.780  -1.597  -2.529  1.00  0.00           O  
HETATM   20  C16 UNL     1      -8.587  -2.725  -2.471  1.00  0.00           C  
HETATM   21  C17 UNL     1      -7.859  -4.009  -2.255  1.00  0.00           C  
HETATM   22  O5  UNL     1      -6.966  -4.178  -3.323  1.00  0.00           O  
HETATM   23  C18 UNL     1      -9.679  -2.547  -1.410  1.00  0.00           C  
HETATM   24  O6  UNL     1     -10.822  -3.239  -1.728  1.00  0.00           O  
HETATM   25  C19 UNL     1      -9.903  -1.031  -1.351  1.00  0.00           C  
HETATM   26  O7  UNL     1     -11.126  -0.677  -0.863  1.00  0.00           O  
HETATM   27  C20 UNL     1      -8.711  -0.474  -0.617  1.00  0.00           C  
HETATM   28  O8  UNL     1      -8.829  -0.775   0.746  1.00  0.00           O  
HETATM   29  C21 UNL     1      -8.809   0.323   1.563  1.00  0.00           C  
HETATM   30  O9  UNL     1      -7.575   0.370   2.276  1.00  0.00           O  
HETATM   31  C22 UNL     1      -7.601   1.334   3.263  1.00  0.00           C  
HETATM   32  C23 UNL     1      -8.649   2.388   3.080  1.00  0.00           C  
HETATM   33  O10 UNL     1      -8.353   3.279   2.057  1.00  0.00           O  
HETATM   34  C24 UNL     1     -10.042   1.824   3.007  1.00  0.00           C  
HETATM   35  O11 UNL     1     -10.751   2.544   2.055  1.00  0.00           O  
HETATM   36  C25 UNL     1      -9.913   0.367   2.543  1.00  0.00           C  
HETATM   37  O12 UNL     1     -11.129  -0.024   2.026  1.00  0.00           O  
HETATM   38  C26 UNL     1      -4.285  -1.040  -1.665  1.00  0.00           C  
HETATM   39  O13 UNL     1      -4.951  -1.307  -2.896  1.00  0.00           O  
HETATM   40  C27 UNL     1      -3.350   0.088  -1.825  1.00  0.00           C  
HETATM   41  C28 UNL     1      -2.789   0.741  -0.610  1.00  0.00           C  
HETATM   42  C29 UNL     1      -3.221   2.241  -0.601  1.00  0.00           C  
HETATM   43  C30 UNL     1      -1.297   0.731  -0.694  1.00  0.00           C  
HETATM   44  C31 UNL     1      -0.603   1.958  -0.201  1.00  0.00           C  
HETATM   45  C32 UNL     1       0.786   1.966  -0.786  1.00  0.00           C  
HETATM   46  C33 UNL     1       1.481   0.631  -0.769  1.00  0.00           C  
HETATM   47  C34 UNL     1       1.597   0.177  -2.222  1.00  0.00           C  
HETATM   48  C35 UNL     1       2.801   0.821  -0.125  1.00  0.00           C  
HETATM   49  C36 UNL     1       3.949  -0.014  -0.504  1.00  0.00           C  
HETATM   50  C37 UNL     1       3.730  -1.469  -0.657  1.00  0.00           C  
HETATM   51  C38 UNL     1       8.867  -1.376   1.109  1.00  0.00           C  
HETATM   52  O14 UNL     1       9.320  -0.105   1.384  1.00  0.00           O  
HETATM   53  C39 UNL     1      10.261   0.367   0.481  1.00  0.00           C  
HETATM   54  O15 UNL     1      11.473   0.407   1.216  1.00  0.00           O  
HETATM   55  C40 UNL     1      12.542   0.601   0.331  1.00  0.00           C  
HETATM   56  C41 UNL     1      13.852   0.561   1.058  1.00  0.00           C  
HETATM   57  O16 UNL     1      14.061  -0.658   1.697  1.00  0.00           O  
HETATM   58  C42 UNL     1      12.364   1.872  -0.457  1.00  0.00           C  
HETATM   59  O17 UNL     1      13.512   2.633  -0.260  1.00  0.00           O  
HETATM   60  C43 UNL     1      11.125   2.618   0.003  1.00  0.00           C  
HETATM   61  O18 UNL     1      10.955   3.724  -0.805  1.00  0.00           O  
HETATM   62  C44 UNL     1       9.917   1.708  -0.064  1.00  0.00           C  
HETATM   63  O19 UNL     1       9.614   1.571  -1.427  1.00  0.00           O  
HETATM   64  H1  UNL     1       6.899  -2.889  -1.270  1.00  0.00           H  
HETATM   65  H2  UNL     1       7.406  -3.332   0.466  1.00  0.00           H  
HETATM   66  H3  UNL     1       8.560  -3.411  -0.887  1.00  0.00           H  
HETATM   67  H4  UNL     1       8.808  -1.158  -1.018  1.00  0.00           H  
HETATM   68  H5  UNL     1       7.344   0.531   0.032  1.00  0.00           H  
HETATM   69  H6  UNL     1       6.574  -0.448  -1.205  1.00  0.00           H  
HETATM   70  H7  UNL     1       5.636  -1.871   0.945  1.00  0.00           H  
HETATM   71  H8  UNL     1       6.393  -0.584   1.866  1.00  0.00           H  
HETATM   72  H9  UNL     1       5.382   1.865   0.104  1.00  0.00           H  
HETATM   73  H10 UNL     1       2.724   1.515   1.960  1.00  0.00           H  
HETATM   74  H11 UNL     1       1.552  -1.123   2.018  1.00  0.00           H  
HETATM   75  H12 UNL     1       0.717   0.421   2.157  1.00  0.00           H  
HETATM   76  H13 UNL     1       1.184  -1.383  -0.203  1.00  0.00           H  
HETATM   77  H14 UNL     1      -1.042  -1.340  -0.481  1.00  0.00           H  
HETATM   78  H15 UNL     1      -0.635  -1.290   1.991  1.00  0.00           H  
HETATM   79  H16 UNL     1      -1.306   0.438   1.950  1.00  0.00           H  
HETATM   80  H17 UNL     1      -2.682  -1.896   0.610  1.00  0.00           H  
HETATM   81  H18 UNL     1      -3.123  -1.174   2.240  1.00  0.00           H  
HETATM   82  H19 UNL     1      -3.282   0.997   1.429  1.00  0.00           H  
HETATM   83  H20 UNL     1      -5.390   0.949   0.569  1.00  0.00           H  
HETATM   84  H21 UNL     1      -5.136  -0.532   1.526  1.00  0.00           H  
HETATM   85  H22 UNL     1      -5.537  -1.914  -0.187  1.00  0.00           H  
HETATM   86  H23 UNL     1      -7.256  -2.091  -0.665  1.00  0.00           H  
HETATM   87  H24 UNL     1      -9.168  -2.847  -3.428  1.00  0.00           H  
HETATM   88  H25 UNL     1      -8.603  -4.843  -2.245  1.00  0.00           H  
HETATM   89  H26 UNL     1      -7.303  -3.997  -1.322  1.00  0.00           H  
HETATM   90  H27 UNL     1      -6.863  -3.345  -3.826  1.00  0.00           H  
HETATM   91  H28 UNL     1      -9.330  -2.856  -0.406  1.00  0.00           H  
HETATM   92  H29 UNL     1     -10.707  -4.182  -1.446  1.00  0.00           H  
HETATM   93  H30 UNL     1      -9.783  -0.683  -2.414  1.00  0.00           H  
HETATM   94  H31 UNL     1     -11.862  -0.720  -1.490  1.00  0.00           H  
HETATM   95  H32 UNL     1      -8.633   0.626  -0.770  1.00  0.00           H  
HETATM   96  H33 UNL     1      -8.785   1.276   0.969  1.00  0.00           H  
HETATM   97  H34 UNL     1      -6.611   1.851   3.275  1.00  0.00           H  
HETATM   98  H35 UNL     1      -7.735   0.874   4.263  1.00  0.00           H  
HETATM   99  H36 UNL     1      -8.625   3.012   4.020  1.00  0.00           H  
HETATM  100  H37 UNL     1      -9.190   3.568   1.602  1.00  0.00           H  
HETATM  101  H38 UNL     1     -10.595   1.885   3.966  1.00  0.00           H  
HETATM  102  H39 UNL     1     -11.431   2.019   1.576  1.00  0.00           H  
HETATM  103  H40 UNL     1      -9.675  -0.207   3.490  1.00  0.00           H  
HETATM  104  H41 UNL     1     -11.831  -0.136   2.685  1.00  0.00           H  
HETATM  105  H42 UNL     1      -3.717  -1.970  -1.486  1.00  0.00           H  
HETATM  106  H43 UNL     1      -4.764  -0.554  -3.502  1.00  0.00           H  
HETATM  107  H44 UNL     1      -2.504  -0.159  -2.512  1.00  0.00           H  
HETATM  108  H45 UNL     1      -3.914   0.891  -2.407  1.00  0.00           H  
HETATM  109  H46 UNL     1      -2.879   2.647   0.370  1.00  0.00           H  
HETATM  110  H47 UNL     1      -4.347   2.277  -0.551  1.00  0.00           H  
HETATM  111  H48 UNL     1      -2.878   2.761  -1.491  1.00  0.00           H  
HETATM  112  H49 UNL     1      -1.016   0.610  -1.761  1.00  0.00           H  
HETATM  113  H50 UNL     1      -0.590   2.038   0.908  1.00  0.00           H  
HETATM  114  H51 UNL     1      -1.093   2.881  -0.565  1.00  0.00           H  
HETATM  115  H52 UNL     1       1.357   2.759  -0.245  1.00  0.00           H  
HETATM  116  H53 UNL     1       0.681   2.371  -1.836  1.00  0.00           H  
HETATM  117  H54 UNL     1       1.058   0.887  -2.920  1.00  0.00           H  
HETATM  118  H55 UNL     1       2.666   0.265  -2.578  1.00  0.00           H  
HETATM  119  H56 UNL     1       1.153  -0.808  -2.399  1.00  0.00           H  
HETATM  120  H57 UNL     1       3.132   1.899  -0.220  1.00  0.00           H  
HETATM  121  H58 UNL     1       4.471   0.451  -1.364  1.00  0.00           H  
HETATM  122  H59 UNL     1       3.457  -1.888   0.336  1.00  0.00           H  
HETATM  123  H60 UNL     1       4.743  -1.935  -0.865  1.00  0.00           H  
HETATM  124  H61 UNL     1       3.127  -1.811  -1.498  1.00  0.00           H  
HETATM  125  H62 UNL     1       9.696  -2.130   1.157  1.00  0.00           H  
HETATM  126  H63 UNL     1       8.112  -1.605   1.918  1.00  0.00           H  
HETATM  127  H64 UNL     1      10.480  -0.330  -0.351  1.00  0.00           H  
HETATM  128  H65 UNL     1      12.512  -0.260  -0.365  1.00  0.00           H  
HETATM  129  H66 UNL     1      13.905   1.343   1.870  1.00  0.00           H  
HETATM  130  H67 UNL     1      14.656   0.718   0.304  1.00  0.00           H  
HETATM  131  H68 UNL     1      14.364  -1.301   0.997  1.00  0.00           H  
HETATM  132  H69 UNL     1      12.298   1.615  -1.530  1.00  0.00           H  
HETATM  133  H70 UNL     1      13.867   3.018  -1.107  1.00  0.00           H  
HETATM  134  H71 UNL     1      11.289   2.937   1.059  1.00  0.00           H  
HETATM  135  H72 UNL     1      11.835   4.144  -1.033  1.00  0.00           H  
HETATM  136  H73 UNL     1       9.037   2.169   0.441  1.00  0.00           H  
HETATM  137  H74 UNL     1       8.923   2.230  -1.639  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   51   67
CONECT    3    4   68   69
CONECT    4    5   70   71
CONECT    5    6    7   49
CONECT    6   72
CONECT    7    8
CONECT    8    9   48   73
CONECT    9   10   74   75
CONECT   10   11   46   76
CONECT   11   12   43   77
CONECT   12   13   78   79
CONECT   13   14   80   81
CONECT   14   15   41   82
CONECT   15   16   83   84
CONECT   16   17   38   85
CONECT   17   18
CONECT   18   19   27   86
CONECT   19   20
CONECT   20   21   23   87
CONECT   21   22   88   89
CONECT   22   90
CONECT   23   24   25   91
CONECT   24   92
CONECT   25   26   27   93
CONECT   26   94
CONECT   27   28   95
CONECT   28   29
CONECT   29   30   36   96
CONECT   30   31
CONECT   31   32   97   98
CONECT   32   33   34   99
CONECT   33  100
CONECT   34   35   36  101
CONECT   35  102
CONECT   36   37  103
CONECT   37  104
CONECT   38   39   40  105
CONECT   39  106
CONECT   40   41  107  108
CONECT   41   42   43
CONECT   42  109  110  111
CONECT   43   44  112
CONECT   44   45  113  114
CONECT   45   46  115  116
CONECT   46   47   48
CONECT   47  117  118  119
CONECT   48   49  120
CONECT   49   50  121
CONECT   50  122  123  124
CONECT   51   52  125  126
CONECT   52   53
CONECT   53   54   62  127
CONECT   54   55
CONECT   55   56   58  128
CONECT   56   57  129  130
CONECT   57  131
CONECT   58   59   60  132
CONECT   59  133
CONECT   60   61   62  134
CONECT   61  135
CONECT   62   63  136
CONECT   63  137
END

HMDB0036485
     RDKit          3D
Trigoneoside XIb
137144  0  0  0  0  0  0  0  0999 V2000
    7.6641   -2.8506   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1397   -1.4281   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9559   -0.4872   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9235   -0.8182    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7797    0.1540    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1907    1.4400    0.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -0.1884    1.7169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636    0.5680    1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   -0.1533    1.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -0.3816    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -0.4349    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -0.5404    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738   -0.9939    1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860    0.1935    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8736   -0.0268    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3037   -0.8990   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4257   -0.3197   -1.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5027   -1.1659   -1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7801   -1.5975   -2.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5874   -2.7254   -2.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8589   -4.0085   -2.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9661   -4.1778   -3.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6794   -2.5469   -1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8221   -3.2387   -1.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9035   -1.0312   -1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1257   -0.6771   -0.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7108   -0.4742   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8288   -0.7753    0.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8088    0.3229    1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5754    0.3697    2.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6009    1.3337    3.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6494    2.3885    3.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3535    3.2792    2.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0417    1.8242    3.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7507    2.5443    2.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9132    0.3672    2.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1286   -0.0242    2.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850   -1.0396   -1.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9505   -1.3074   -2.8955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504    0.0882   -1.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7889    0.7405   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212    2.2407   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968    0.7308   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033    1.9582   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    1.9662   -0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    0.6309   -0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973    0.1772   -2.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015    0.8214   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488   -0.0140   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302   -1.4689   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8669   -1.3765    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3201   -0.1050    1.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607    0.3673    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4734    0.4067    1.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5423    0.6010    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8515    0.5610    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0611   -0.6582    1.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3639    1.8724   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5119    2.6327   -0.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1249    2.6180    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9553    3.7236   -0.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9171    1.7080   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6141    1.5709   -1.4271 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   -2.8886   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4063   -3.3318    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5597   -3.4111   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8077   -1.1578   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3436    0.5309    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5736   -0.4484   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6361   -1.8713    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931   -0.5840    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    1.8653    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    1.5149    1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523   -1.1230    2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    0.4214    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844   -1.3827   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0418   -1.3404   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -1.2904    1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    0.4380    1.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -1.8957    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232   -1.1737    2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825    0.9969    1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3898    0.9485    0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1359   -0.5319    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5366   -1.9145   -0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2565   -2.0913   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1684   -2.8467   -3.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6032   -4.8430   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3029   -3.9972   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8633   -3.3454   -3.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3301   -2.8564   -0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7074   -4.1819   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7826   -0.6833   -2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8618   -0.7197   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6332    0.6264   -0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7850    1.2764    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6109    1.8511    3.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7347    0.8737    4.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6253    3.0116    4.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1897    3.5684    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5953    1.8850    3.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4310    2.0192    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6746   -0.2070    3.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8311   -0.1364    2.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172   -1.9702   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641   -0.5540   -3.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037   -0.1589   -2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9137    0.8907   -2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788    2.6472    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3473    2.2768   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779    2.7608   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160    0.6099   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    2.0385    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935    2.8814   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    2.7588   -0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809    2.3710   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    0.8866   -2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660    0.2648   -2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -0.8078   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1324    1.8995   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4714    0.4511   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565   -1.8885    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428   -1.9347   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273   -1.8107   -1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6962   -2.1298    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1115   -1.6053    1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4803   -0.3299   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5118   -0.2595   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9045    1.3432    1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6560    0.7181    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3640   -1.3015    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2984    1.6150   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8674    3.0177   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2894    2.9367    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8347    4.1437   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0372    2.1694    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9230    2.2299   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 16 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
  2 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 55 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 49  5  1  0
 62 53  1  0
 48  8  1  0
 46 10  1  0
 43 11  1  0
 41 14  1  0
 27 18  1  0
 36 29  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  2 67  1  0
  3 68  1  0
  3 69  1  0
  4 70  1  0
  4 71  1  0
  6 72  1  0
  8 73  1  0
  9 74  1  0
  9 75  1  0
 10 76  1  0
 11 77  1  0
 12 78  1  0
 12 79  1  0
 13 80  1  0
 13 81  1  0
 14 82  1  0
 15 83  1  0
 15 84  1  0
 16 85  1  0
 18 86  1  0
 20 87  1  0
 21 88  1  0
 21 89  1  0
 22 90  1  0
 23 91  1  0
 24 92  1  0
 25 93  1  0
 26 94  1  0
 27 95  1  0
 29 96  1  0
 31 97  1  0
 31 98  1  0
 32 99  1  0
 33100  1  0
 34101  1  0
 35102  1  0
 36103  1  0
 37104  1  0
 38105  1  0
 39106  1  0
 40107  1  0
 40108  1  0
 42109  1  0
 42110  1  0
 42111  1  0
 43112  1  0
 44113  1  0
 44114  1  0
 45115  1  0
 45116  1  0
 47117  1  0
 47118  1  0
 47119  1  0
 48120  1  0
 49121  1  0
 50122  1  0
 50123  1  0
 50124  1  0
 51125  1  0
 51126  1  0
 53127  1  0
 55128  1  0
 56129  1  0
 56130  1  0
 57131  1  0
 58132  1  0
 59133  1  0
 60134  1  0
 61135  1  0
 62136  1  0
 63137  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(-)-Trigoneoside xib	HMDB

Chemical Formula

C₄₄H₇₄O₁₉

Average Molecular Weight

907.047

Monoisotopic Molecular Weight

906.482430186

IUPAC Name

2-[4-(16-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

290347-58-9

SMILES

CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C44H74O19/c1-18(16-57-39-37(55)34(52)32(50)28(14-45)60-39)7-10-44(56)19(2)30-27(63-44)12-23-21-6-5-20-11-26(24(47)13-43(20,4)22(21)8-9-42(23,30)3)59-41-38(35(53)33(51)29(15-46)61-41)62-40-36(54)31(49)25(48)17-58-40/h18-41,45-56H,5-17H2,1-4H3

InChI Key

RLAUJYFETVMGAO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036485)

Biofluid or Excreta

Urine (HMDB: HMDB0036485)

Tissue substructure

Hepatic tissue (HMDB: HMDB0036485)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036485)

Source

Endogenous

Endogenous (HMDB: HMDB0036485)

Plant

Plant (HMDB: HMDB0036485)

Animal

Animal (HMDB: HMDB0036485)

Exogenous

Food

Food (HMDB: HMDB0036485)

Herb and spice

Herb

Fenugreek (FooDB: FOOD00186)

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036485)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036485)

Cellular process

Cell signaling (HMDB: HMDB0036485)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036485)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036485)

Nutrient

Nutrient (HMDB: HMDB0036485)

Molecular messenger

Signaling molecule (HMDB: HMDB0036485)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036485)

Emulsifier (HMDB: HMDB0036485)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	0.72 g/L	ALOGPS
logP	-0.97	ALOGPS
logP	-1.6	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.56	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	307.37 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	215.56 m³·mol⁻¹	ChemAxon
Polarizability	98.05 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
DeepCCS	[M+H]+	294.579	30932474
DeepCCS	[M-H]-	292.755	30932474
DeepCCS	[M-2H]-	326.154	30932474
DeepCCS	[M+Na]+	300.185	30932474
AllCCS	[M+H]+	283.1	32859911
AllCCS	[M+H-H2O]+	283.5	32859911
AllCCS	[M+NH4]+	282.7	32859911
AllCCS	[M+Na]+	282.6	32859911
AllCCS	[M-H]-	272.3	32859911
AllCCS	[M+Na-2H]-	278.4	32859911
AllCCS	[M+HCOO]-	285.0	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trigoneoside XIb 10V, Positive-QTOF	splash10-0bvs-0210154941-c4f0205dd3689b856e08	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trigoneoside XIb 20V, Positive-QTOF	splash10-03dj-0430788910-ba0a18231d73d86809e6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trigoneoside XIb 40V, Positive-QTOF	splash10-03dj-3621596440-25efe27aa5d78aee8b8e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trigoneoside XIb 10V, Negative-QTOF	splash10-0btj-1910117654-3c9ccef502e8cc8b6663	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trigoneoside XIb 20V, Negative-QTOF	splash10-03ea-1900023320-da89a700004de0a429f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trigoneoside XIb 40V, Negative-QTOF	splash10-01ox-9700105100-44c337dfde4e3d4dea54	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trigoneoside XIb 10V, Negative-QTOF	splash10-0a4i-0100000129-0da8899a0b15d7d1c4a4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trigoneoside XIb 20V, Negative-QTOF	splash10-0a4i-9200011682-e2d5fd7912018721a676	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trigoneoside XIb 40V, Negative-QTOF	splash10-0a4i-9200000220-85a79188e624607689cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trigoneoside XIb 10V, Positive-QTOF	splash10-0a4r-0000030489-884e0880a9ff61c21b08	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trigoneoside XIb 20V, Positive-QTOF	splash10-057i-1404191524-0b2070dfa396606b2e03	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trigoneoside XIb 40V, Positive-QTOF	splash10-05gi-9400540530-2647e78a9a3cc3a08405	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB015379

KNApSAcK ID

C00033442

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

131752001

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 Trigoneoside XIb (HMDB0036485)

MOL for HMDB0036485 (Trigoneoside XIb)

3D MOL for HMDB0036485 (Trigoneoside XIb)

3D SDF for HMDB0036485 (Trigoneoside XIb)

3D-SDF for HMDB0036485 (Trigoneoside XIb)

PDB for HMDB0036485 (Trigoneoside XIb)

3D PDB for HMDB0036485 (Trigoneoside XIb)

SMILES for HMDB0036485 (Trigoneoside XIb)

INCHI for HMDB0036485 (Trigoneoside XIb)

Structure for HMDB0036485 (Trigoneoside XIb)

3D Structure for HMDB0036485 (Trigoneoside XIb)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra