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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:30:56 UTC

Update Date

2022-03-07 02:54:32 UTC

HMDB ID

HMDB0035507

Secondary Accession Numbers

HMDB35507

Metabolite Identification

Common Name

Schidigerasaponin B1

Description

Schidigerasaponin B1 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. Schidigerasaponin B1 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 05061308312D          

 62 70  0  0  0  0            999 V2000
   -0.5509    3.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538    2.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271    3.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    3.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    5.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5908    5.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7743    3.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507    3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6913    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3035    3.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0616    5.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1343    1.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544    4.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8093    5.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    3.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8677    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1446    4.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2205    4.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738    4.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    4.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6329    5.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    4.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8852    5.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5046    2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799    3.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110    4.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0863    4.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2555    6.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3282    2.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0791    6.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7160    3.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5324    5.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6985    2.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2451    3.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8924    3.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621    5.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4215    3.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266    3.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    4.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6083    6.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3107    1.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0032    5.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    2.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9099    4.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8021    7.1196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7815    1.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4494    7.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1693    3.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3560    5.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4390    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685    4.9426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9682    4.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3385    5.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0513    2.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5221    2.9838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6154    4.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617    5.0417    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  2  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  8  1  0  0  0  0
 21 11  1  0  0  0  0
 22  6  1  0  0  0  0
 23 13  1  0  0  0  0
 23 22  1  0  0  0  0
 24 12  1  0  0  0  0
 24 22  1  0  0  0  0
 25 17  1  0  0  0  0
 26 12  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 29 13  1  0  0  0  0
 30 19  1  0  0  0  0
 30 26  1  0  0  0  0
 31 25  1  0  0  0  0
 32 27  1  0  0  0  0
 33 28  1  0  0  0  0
 34 32  1  0  0  0  0
 35 31  1  0  0  0  0
 36 34  1  0  0  0  0
 37 33  1  0  0  0  0
 38 37  1  0  0  0  0
 39 35  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 20  1  0  0  0  0
 42 23  1  0  0  0  0
 43  4  1  0  0  0  0
 43 24  1  0  0  0  0
 43 29  1  0  0  0  0
 43 30  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 25  1  0  0  0  0
 48 29  2  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 17  1  0  0  0  0
 55 39  1  0  0  0  0
 56 16  1  0  0  0  0
 56 44  1  0  0  0  0
 57 21  1  0  0  0  0
 57 41  1  0  0  0  0
 58 27  1  0  0  0  0
 58 40  1  0  0  0  0
 59 28  1  0  0  0  0
 59 41  1  0  0  0  0
 60 37  1  0  0  0  0
 60 39  1  0  0  0  0
 61 38  1  0  0  0  0
 61 40  1  0  0  0  0
 62 26  1  0  0  0  0
 62 44  1  0  0  0  0
M  END

HMDB0035507
     RDKit          3D
Schidigerasaponin B1
130138  0  0  0  0  0  0  0  0999 V2000
   12.0915    3.0525   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2827    2.1195    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2066    0.7732   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3303   -0.0714    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    0.6071    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.8960    0.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3940    2.3559    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2184   -0.0956    1.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9967    0.5855    1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8113   -0.2947    1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -0.6146    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350   -1.0442    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304   -1.7857    1.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3041   -2.4837    1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525   -1.4295    1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.0075    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276   -1.2075    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -1.3551    0.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -1.8428    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017   -3.0378    0.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2194   -2.8647   -1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589   -3.9073   -2.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985   -3.8355   -3.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938   -1.5195   -1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6044   -1.4480   -2.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2720   -0.3472   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3583    0.3631   -1.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0491    1.6692   -1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7556    2.5883   -0.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3314    3.8805   -1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9759    4.2339   -2.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995    4.2072   -2.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6860    3.3150   -3.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0542    3.5095   -3.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3339    1.8817   -3.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3586    1.0236   -3.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680   -0.7911    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7462   -1.2917    0.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3911   -0.6584    1.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5335   -0.0281    1.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2473   -1.0369    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2139   -0.4063   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1259    0.4239    0.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9125   -1.9073    1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2894   -1.7645    1.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3195   -1.6303    3.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7040   -2.6061    3.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8236   -1.6373    2.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2755   -1.3235    4.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985    0.2421    1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503    0.4465    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -0.0889    0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    0.9123    2.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -0.0815   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557    1.3507   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724    1.6471   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341    2.6851    0.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5631    0.6260   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978    0.4734   -2.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8788    1.0393   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1119    0.5514   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1823   -0.8223   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7420    2.8927   -1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1284    4.0211    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8866    0.7976   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2400    0.3421   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8475   -0.1100    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2041   -1.0986   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    1.8393    2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3317    3.4575    1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0545    1.4187    2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137    0.2159    2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1598   -1.2463    2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895   -1.4286   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419   -1.9033   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4056   -2.5736    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769   -1.1146    2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165   -3.2243    2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562   -3.0831    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -1.2996    2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795   -2.1018   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374   -3.0195    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494   -1.4983    2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321   -2.0186    1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3048   -3.0918   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374   -3.7888   -1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503   -4.9313   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363   -3.7526   -3.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218   -1.4919   -2.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811   -0.7969   -3.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010    0.3733   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9811    1.8620   -1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1089    4.5715   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4286    4.0604   -0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2961    5.2908   -2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234    5.0780   -2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4163    3.5230   -4.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061308312D          

 62 70  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0035507

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(=C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C44H68O18/c1-18-7-10-44(56-16-18)19(2)30-26(62-44)12-24-22-6-5-20-11-21(8-9-42(20,3)23(22)13-29(48)43(24,30)4)57-41-38(61-40-36(54)34(52)32(50)27(14-45)58-40)37(33(51)28(15-46)59-41)60-39-35(53)31(49)25(47)17-55-39/h19-28,30-41,45-47,49-54H,1,5-17H2,2-4H3

> <INCHI_KEY>
CIJLYOWWFYEYAN-UHFFFAOYSA-N

> <FORMULA>
C44H68O18

> <MOLECULAR_WEIGHT>
884.9999

> <EXACT_MASS>
884.440565372

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
94.56997477596894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16'-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.2862625019999986

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.390489920643184

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.894560954180845

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810909910944696

> <JCHEM_POLAR_SURFACE_AREA>
272.9799999999999

> <JCHEM_REFRACTIVITY>
211.08700000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16'-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035507
     RDKit          3D
Schidigerasaponin B1
130138  0  0  0  0  0  0  0  0999 V2000
   12.0915    3.0525   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2827    2.1195    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2066    0.7732   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3303   -0.0714    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    0.6071    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.8960    0.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3940    2.3559    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2184   -0.0956    1.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8113   -0.2947    1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -0.6146    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350   -1.0442    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0001   -2.0075    0.8201 C   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      -1.028   7.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.394   5.430   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.437   6.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.685   6.131   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.974  10.359   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.436  10.269   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.467   6.344   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.512   6.499   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.975   6.409   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.987   6.594   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.357   9.161   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.112   9.886   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.900   6.230   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.048  10.538   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.051   2.639   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.035   8.976   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.044   9.609   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.491   7.536   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.626   6.952   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.820   9.072   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.203   7.875   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.745   8.893   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.591   7.606   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.208   8.803   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.581   9.698   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.744   9.179   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.586  10.627   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.742   4.015   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.362   6.141   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.994   7.659   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.428   8.412   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.277  12.003   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.279   4.104   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.814  12.093   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.737   7.035   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.660  10.806   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.971   5.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.124   6.767   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.199   6.946   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.969   9.430   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.587   6.678   0.000  0.00  0.00           C+0
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HETATM   43  C   UNK     0       7.516   7.427   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.531   8.035   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      14.202  11.824   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      15.513   2.549   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      24.273  11.075   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       7.671   4.764   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      25.965   8.501   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      16.431  13.290   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      20.125   2.818   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      19.506  13.469   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      24.583   5.749   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      21.198  10.896   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      21.353   8.233   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       2.555   9.226   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      16.741   7.964   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      17.432   9.340   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      16.896   5.301   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      21.508   5.570   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      19.815   8.143   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       4.222   9.411   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   22                                                       
CONECT    7   10   18                                                       
CONECT    8    9   21                                                       
CONECT    9    8   42                                                       
CONECT   10    7   44                                                       
CONECT   11   20   21                                                       
CONECT   12   24   26                                                       
CONECT   13   23   29                                                       
CONECT   14   27   45                                                       
CONECT   15   28   46                                                       
CONECT   16   18   56                                                       
CONECT   17   25   55                                                       
CONECT   18    1    7   16                                                  
CONECT   19    2   30   44                                                  
CONECT   20    5   11   42                                                  
CONECT   21    8   11   57                                                  
CONECT   22    6   23   24                                                  
CONECT   23   13   22   42                                                  
CONECT   24   12   22   43                                                  
CONECT   25   17   31   47                                                  
CONECT   26   12   30   62                                                  
CONECT   27   14   32   58                                                  
CONECT   28   15   33   59                                                  
CONECT   29   13   43   48                                                  
CONECT   30   19   26   43                                                  
CONECT   31   25   35   49                                                  
CONECT   32   27   34   50                                                  
CONECT   33   28   37   51                                                  
CONECT   34   32   36   52                                                  
CONECT   35   31   39   53                                                  
CONECT   36   34   40   54                                                  
CONECT   37   33   38   60                                                  
CONECT   38   37   41   61                                                  
CONECT   39   35   55   60                                                  
CONECT   40   36   58   61                                                  
CONECT   41   38   57   59                                                  
CONECT   42    3    9   20   23                                             
CONECT   43    4   24   29   30                                             
CONECT   44   10   19   56   62                                             
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   25                                                            
CONECT   48   29                                                            
CONECT   49   31                                                            
CONECT   50   32                                                            
CONECT   51   33                                                            
CONECT   52   34                                                            
CONECT   53   35                                                            
CONECT   54   36                                                            
CONECT   55   17   39                                                       
CONECT   56   16   44                                                       
CONECT   57   21   41                                                       
CONECT   58   27   40                                                       
CONECT   59   28   41                                                       
CONECT   60   37   39                                                       
CONECT   61   38   40                                                       
CONECT   62   26   44                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  140    0
END

COMPND    HMDB0035507
HETATM    1  C1  UNL     1      12.091   3.052  -0.398  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.283   2.119   0.049  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.207   0.773  -0.588  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.330  -0.071   0.300  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.029   0.607   0.529  1.00  0.00           C  
HETATM    6  O1  UNL     1       9.125   1.896   0.983  1.00  0.00           O  
HETATM    7  C6  UNL     1      10.394   2.356   1.220  1.00  0.00           C  
HETATM    8  O2  UNL     1       8.218  -0.096   1.433  1.00  0.00           O  
HETATM    9  C7  UNL     1       6.997   0.585   1.342  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.811  -0.295   1.570  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.236  -0.615   0.195  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.835  -1.044   0.198  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.630  -1.786   1.536  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.304  -2.484   1.383  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.252  -1.430   1.446  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.000  -2.007   0.820  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.228  -1.207   1.183  1.00  0.00           C  
HETATM   18  O3  UNL     1      -2.226  -1.355   0.253  1.00  0.00           O  
HETATM   19  C16 UNL     1      -3.413  -1.843   0.793  1.00  0.00           C  
HETATM   20  O4  UNL     1      -3.702  -3.038   0.153  1.00  0.00           O  
HETATM   21  C17 UNL     1      -4.219  -2.865  -1.119  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.559  -3.907  -2.006  1.00  0.00           C  
HETATM   23  O5  UNL     1      -3.999  -3.836  -3.316  1.00  0.00           O  
HETATM   24  C19 UNL     1      -3.894  -1.519  -1.711  1.00  0.00           C  
HETATM   25  O6  UNL     1      -4.604  -1.448  -2.931  1.00  0.00           O  
HETATM   26  C20 UNL     1      -4.272  -0.347  -0.886  1.00  0.00           C  
HETATM   27  O7  UNL     1      -5.358   0.363  -1.373  1.00  0.00           O  
HETATM   28  C21 UNL     1      -5.049   1.669  -1.693  1.00  0.00           C  
HETATM   29  O8  UNL     1      -5.756   2.588  -0.918  1.00  0.00           O  
HETATM   30  C22 UNL     1      -5.331   3.880  -1.101  1.00  0.00           C  
HETATM   31  C23 UNL     1      -4.976   4.234  -2.508  1.00  0.00           C  
HETATM   32  O9  UNL     1      -3.599   4.207  -2.717  1.00  0.00           O  
HETATM   33  C24 UNL     1      -5.686   3.315  -3.456  1.00  0.00           C  
HETATM   34  O10 UNL     1      -7.054   3.509  -3.355  1.00  0.00           O  
HETATM   35  C25 UNL     1      -5.334   1.882  -3.154  1.00  0.00           C  
HETATM   36  O11 UNL     1      -6.359   1.024  -3.563  1.00  0.00           O  
HETATM   37  C26 UNL     1      -4.468  -0.791   0.543  1.00  0.00           C  
HETATM   38  O12 UNL     1      -5.746  -1.292   0.766  1.00  0.00           O  
HETATM   39  C27 UNL     1      -6.391  -0.658   1.809  1.00  0.00           C  
HETATM   40  O13 UNL     1      -7.534  -0.028   1.274  1.00  0.00           O  
HETATM   41  C28 UNL     1      -8.247  -1.037   0.619  1.00  0.00           C  
HETATM   42  C29 UNL     1      -9.214  -0.406  -0.339  1.00  0.00           C  
HETATM   43  O14 UNL     1     -10.126   0.424   0.273  1.00  0.00           O  
HETATM   44  C30 UNL     1      -8.912  -1.907   1.641  1.00  0.00           C  
HETATM   45  O15 UNL     1     -10.289  -1.764   1.652  1.00  0.00           O  
HETATM   46  C31 UNL     1      -8.319  -1.630   3.019  1.00  0.00           C  
HETATM   47  O16 UNL     1      -8.704  -2.606   3.934  1.00  0.00           O  
HETATM   48  C32 UNL     1      -6.824  -1.637   2.886  1.00  0.00           C  
HETATM   49  O17 UNL     1      -6.276  -1.323   4.128  1.00  0.00           O  
HETATM   50  C33 UNL     1      -0.799   0.242   1.197  1.00  0.00           C  
HETATM   51  C34 UNL     1       0.350   0.446   0.232  1.00  0.00           C  
HETATM   52  C35 UNL     1       1.613  -0.089   0.933  1.00  0.00           C  
HETATM   53  C36 UNL     1       1.873   0.912   2.061  1.00  0.00           C  
HETATM   54  C37 UNL     1       2.763  -0.082  -0.084  1.00  0.00           C  
HETATM   55  C38 UNL     1       3.156   1.351  -0.298  1.00  0.00           C  
HETATM   56  C39 UNL     1       4.572   1.647  -0.124  1.00  0.00           C  
HETATM   57  O18 UNL     1       4.934   2.685   0.367  1.00  0.00           O  
HETATM   58  C40 UNL     1       5.563   0.626  -0.573  1.00  0.00           C  
HETATM   59  C41 UNL     1       5.398   0.473  -2.058  1.00  0.00           C  
HETATM   60  C42 UNL     1       6.879   1.039  -0.108  1.00  0.00           C  
HETATM   61  C43 UNL     1       8.112   0.551  -0.708  1.00  0.00           C  
HETATM   62  C44 UNL     1       8.182  -0.822  -1.235  1.00  0.00           C  
HETATM   63  H1  UNL     1      12.742   2.893  -1.248  1.00  0.00           H  
HETATM   64  H2  UNL     1      12.128   4.021   0.081  1.00  0.00           H  
HETATM   65  H3  UNL     1      10.887   0.798  -1.629  1.00  0.00           H  
HETATM   66  H4  UNL     1      12.240   0.342  -0.533  1.00  0.00           H  
HETATM   67  H5  UNL     1      10.848  -0.110   1.299  1.00  0.00           H  
HETATM   68  H6  UNL     1      10.204  -1.099  -0.020  1.00  0.00           H  
HETATM   69  H7  UNL     1      10.883   1.839   2.089  1.00  0.00           H  
HETATM   70  H8  UNL     1      10.332   3.458   1.377  1.00  0.00           H  
HETATM   71  H9  UNL     1       7.055   1.419   2.056  1.00  0.00           H  
HETATM   72  H10 UNL     1       5.114   0.216   2.229  1.00  0.00           H  
HETATM   73  H11 UNL     1       6.160  -1.246   2.050  1.00  0.00           H  
HETATM   74  H12 UNL     1       5.889  -1.429  -0.194  1.00  0.00           H  
HETATM   75  H13 UNL     1       3.742  -1.903  -0.543  1.00  0.00           H  
HETATM   76  H14 UNL     1       4.406  -2.574   1.601  1.00  0.00           H  
HETATM   77  H15 UNL     1       3.577  -1.115   2.387  1.00  0.00           H  
HETATM   78  H16 UNL     1       2.117  -3.224   2.199  1.00  0.00           H  
HETATM   79  H17 UNL     1       2.256  -3.083   0.440  1.00  0.00           H  
HETATM   80  H18 UNL     1       0.995  -1.300   2.540  1.00  0.00           H  
HETATM   81  H19 UNL     1       0.179  -2.102  -0.249  1.00  0.00           H  
HETATM   82  H20 UNL     1      -0.137  -3.020   1.247  1.00  0.00           H  
HETATM   83  H21 UNL     1      -1.549  -1.498   2.200  1.00  0.00           H  
HETATM   84  H22 UNL     1      -3.332  -2.019   1.886  1.00  0.00           H  
HETATM   85  H23 UNL     1      -5.305  -3.092  -1.135  1.00  0.00           H  
HETATM   86  H24 UNL     1      -2.437  -3.789  -1.978  1.00  0.00           H  
HETATM   87  H25 UNL     1      -3.750  -4.931  -1.634  1.00  0.00           H  
HETATM   88  H26 UNL     1      -3.236  -3.753  -3.916  1.00  0.00           H  
HETATM   89  H27 UNL     1      -2.822  -1.492  -2.004  1.00  0.00           H  
HETATM   90  H28 UNL     1      -4.181  -0.797  -3.526  1.00  0.00           H  
HETATM   91  H29 UNL     1      -3.401   0.373  -0.886  1.00  0.00           H  
HETATM   92  H30 UNL     1      -3.981   1.862  -1.492  1.00  0.00           H  
HETATM   93  H31 UNL     1      -6.109   4.572  -0.717  1.00  0.00           H  
HETATM   94  H32 UNL     1      -4.429   4.060  -0.471  1.00  0.00           H  
HETATM   95  H33 UNL     1      -5.296   5.291  -2.691  1.00  0.00           H  
HETATM   96  H34 UNL     1      -3.223   5.078  -2.459  1.00  0.00           H  
HETATM   97  H35 UNL     1      -5.416   3.523  -4.521  1.00  0.00           H  
HETATM   98  H36 UNL     1      -7.498   2.655  -3.526  1.00  0.00           H  
HETATM   99  H37 UNL     1      -4.418   1.620  -3.720  1.00  0.00           H  
HETATM  100  H38 UNL     1      -6.802   0.664  -2.757  1.00  0.00           H  
HETATM  101  H39 UNL     1      -4.283   0.015   1.280  1.00  0.00           H  
HETATM  102  H40 UNL     1      -5.810   0.132   2.299  1.00  0.00           H  
HETATM  103  H41 UNL     1      -7.496  -1.590   0.003  1.00  0.00           H  
HETATM  104  H42 UNL     1      -9.674  -1.217  -0.936  1.00  0.00           H  
HETATM  105  H43 UNL     1      -8.591   0.188  -1.069  1.00  0.00           H  
HETATM  106  H44 UNL     1      -9.696   0.799   1.089  1.00  0.00           H  
HETATM  107  H45 UNL     1      -8.621  -2.967   1.408  1.00  0.00           H  
HETATM  108  H46 UNL     1     -10.685  -2.588   1.292  1.00  0.00           H  
HETATM  109  H47 UNL     1      -8.644  -0.627   3.318  1.00  0.00           H  
HETATM  110  H48 UNL     1      -8.684  -2.210   4.838  1.00  0.00           H  
HETATM  111  H49 UNL     1      -6.495  -2.671   2.653  1.00  0.00           H  
HETATM  112  H50 UNL     1      -6.731  -0.588   4.580  1.00  0.00           H  
HETATM  113  H51 UNL     1      -0.475   0.555   2.210  1.00  0.00           H  
HETATM  114  H52 UNL     1      -1.634   0.931   0.906  1.00  0.00           H  
HETATM  115  H53 UNL     1       0.431   1.532   0.050  1.00  0.00           H  
HETATM  116  H54 UNL     1       0.186  -0.039  -0.730  1.00  0.00           H  
HETATM  117  H55 UNL     1       1.305   1.848   1.945  1.00  0.00           H  
HETATM  118  H56 UNL     1       2.923   1.179   2.172  1.00  0.00           H  
HETATM  119  H57 UNL     1       1.578   0.407   3.023  1.00  0.00           H  
HETATM  120  H58 UNL     1       2.217  -0.371  -1.038  1.00  0.00           H  
HETATM  121  H59 UNL     1       2.887   1.735  -1.329  1.00  0.00           H  
HETATM  122  H60 UNL     1       2.580   2.048   0.368  1.00  0.00           H  
HETATM  123  H61 UNL     1       4.518   1.067  -2.449  1.00  0.00           H  
HETATM  124  H62 UNL     1       6.266   0.869  -2.625  1.00  0.00           H  
HETATM  125  H63 UNL     1       5.140  -0.583  -2.355  1.00  0.00           H  
HETATM  126  H64 UNL     1       6.939   2.168  -0.060  1.00  0.00           H  
HETATM  127  H65 UNL     1       8.555   1.297  -1.417  1.00  0.00           H  
HETATM  128  H66 UNL     1       7.445  -1.115  -1.988  1.00  0.00           H  
HETATM  129  H67 UNL     1       8.269  -1.591  -0.411  1.00  0.00           H  
HETATM  130  H68 UNL     1       9.179  -0.916  -1.769  1.00  0.00           H  
CONECT    1    2    2   63   64
CONECT    2    3    7
CONECT    3    4   65   66
CONECT    4    5   67   68
CONECT    5    6    8   61
CONECT    6    7
CONECT    7   69   70
CONECT    8    9
CONECT    9   10   60   71
CONECT   10   11   72   73
CONECT   11   12   58   74
CONECT   12   13   54   75
CONECT   13   14   76   77
CONECT   14   15   78   79
CONECT   15   16   52   80
CONECT   16   17   81   82
CONECT   17   18   50   83
CONECT   18   19
CONECT   19   20   37   84
CONECT   20   21
CONECT   21   22   24   85
CONECT   22   23   86   87
CONECT   23   88
CONECT   24   25   26   89
CONECT   25   90
CONECT   26   27   37   91
CONECT   27   28
CONECT   28   29   35   92
CONECT   29   30
CONECT   30   31   93   94
CONECT   31   32   33   95
CONECT   32   96
CONECT   33   34   35   97
CONECT   34   98
CONECT   35   36   99
CONECT   36  100
CONECT   37   38  101
CONECT   38   39
CONECT   39   40   48  102
CONECT   40   41
CONECT   41   42   44  103
CONECT   42   43  104  105
CONECT   43  106
CONECT   44   45   46  107
CONECT   45  108
CONECT   46   47   48  109
CONECT   47  110
CONECT   48   49  111
CONECT   49  112
CONECT   50   51  113  114
CONECT   51   52  115  116
CONECT   52   53   54
CONECT   53  117  118  119
CONECT   54   55  120
CONECT   55   56  121  122
CONECT   56   57   57   58
CONECT   58   59   60
CONECT   59  123  124  125
CONECT   60   61  126
CONECT   61   62  127
CONECT   62  128  129  130
END

HMDB0035507
     RDKit          3D
Schidigerasaponin B1
130138  0  0  0  0  0  0  0  0999 V2000
   12.0915    3.0525   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2827    2.1195    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2066    0.7732   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3303   -0.0714    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    0.6071    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    1.8960    0.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3940    2.3559    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2184   -0.0956    1.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9967    0.5855    1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8113   -0.2947    1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -0.6146    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8350   -1.0442    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304   -1.7857    1.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3041   -2.4837    1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525   -1.4295    1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.0075    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276   -1.2075    1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -1.3551    0.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -1.8428    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017   -3.0378    0.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2194   -2.8647   -1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₄H₆₈O₁₈

Average Molecular Weight

884.9999

Monoisotopic Molecular Weight

884.440565372

IUPAC Name

16'-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one

Traditional Name

CAS Registry Number

266997-32-4

SMILES

CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(=C)CO1

InChI Identifier

InChI=1S/C44H68O18/c1-18-7-10-44(56-16-18)19(2)30-26(62-44)12-24-22-6-5-20-11-21(8-9-42(20,3)23(22)13-29(48)43(24,30)4)57-41-38(61-40-36(54)34(52)32(50)27(14-45)58-40)37(33(51)28(15-46)59-41)60-39-35(53)31(49)25(47)17-55-39/h19-28,30-41,45-47,49-54H,1,5-17H2,2-4H3

InChI Key

CIJLYOWWFYEYAN-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: HMDB0035507)

Biofluid or Excreta

Urine (HMDB: HMDB0035507)

Tissue substructure

Hepatic tissue (HMDB: HMDB0035507)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035507)

Source

Endogenous

Endogenous (HMDB: HMDB0035507)

Plant

Plant (HMDB: HMDB0035507)

Animal

Animal (HMDB: HMDB0035507)

Exogenous

Food

Food (HMDB: HMDB0035507)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035507)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035507)

Cellular process

Cell signaling (HMDB: HMDB0035507)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035507)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035507)

Nutrient

Nutrient (HMDB: HMDB0035507)

Molecular messenger

Signaling molecule (HMDB: HMDB0035507)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035507)

Emulsifier (HMDB: HMDB0035507)

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	1.1 g/L	ALOGPS
logP	-0.41	ALOGPS
logP	-0.29	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	272.98 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	211.09 m³·mol⁻¹	ChemAxon
Polarizability	94.57 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	317.172	30932474
DeepCCS	[M+Na]+	291.385	30932474
AllCCS	[M+H]+	276.4	32859911
AllCCS	[M+H-H2O]+	276.7	32859911
AllCCS	[M+NH4]+	276.1	32859911
AllCCS	[M+Na]+	276.0	32859911
AllCCS	[M-H]-	259.1	32859911
AllCCS	[M+Na-2H]-	264.8	32859911
AllCCS	[M+HCOO]-	271.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Schidigerasaponin B1	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(=C)CO1	4304.5	Standard polar	33892256
Schidigerasaponin B1	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(=C)CO1	5369.3	Standard non polar	33892256
Schidigerasaponin B1	CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(=C)CO1	6643.9	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin B1 10V, Positive-QTOF	splash10-07e0-2100620940-7d51855265a55d1cd92a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin B1 20V, Positive-QTOF	splash10-002r-1251793700-10cff24375b39e45da9d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin B1 40V, Positive-QTOF	splash10-002r-4225591210-050aede2d98b86085259	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin B1 10V, Negative-QTOF	splash10-0gdi-7600601890-7f3388be533b4d54ebfa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin B1 20V, Negative-QTOF	splash10-004i-1900711520-01bbf07ce8a3a3a6b77e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin B1 40V, Negative-QTOF	splash10-004i-7900510000-1b82407098c6df86fee6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin B1 10V, Positive-QTOF	splash10-00kr-0000000290-5f5bd3c3c48d3157032c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin B1 20V, Positive-QTOF	splash10-0fri-0400211890-13f39a238fd480734928	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin B1 40V, Positive-QTOF	splash10-08mr-6302001940-29972af6b5925fff61a5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin B1 10V, Negative-QTOF	splash10-001i-0100000090-7ba1ca9f923e4a0d6b43	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin B1 20V, Negative-QTOF	splash10-0a7i-5200100490-d4db5f82746224cd5822	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Schidigerasaponin B1 40V, Negative-QTOF	splash10-0ab9-9100081540-c814734fde94542fb3c9	2021-09-25	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

FDB014197

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

85212236

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 Schidigerasaponin B1 (HMDB0035507)

MOL for HMDB0035507 (Schidigerasaponin B1)

3D MOL for HMDB0035507 (Schidigerasaponin B1)

3D SDF for HMDB0035507 (Schidigerasaponin B1)

3D-SDF for HMDB0035507 (Schidigerasaponin B1)

PDB for HMDB0035507 (Schidigerasaponin B1)

3D PDB for HMDB0035507 (Schidigerasaponin B1)

SMILES for HMDB0035507 (Schidigerasaponin B1)

INCHI for HMDB0035507 (Schidigerasaponin B1)

Structure for HMDB0035507 (Schidigerasaponin B1)

3D Structure for HMDB0035507 (Schidigerasaponin B1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra