Np mrd loader

Showing NP-Card for soyasaponin II methyl ester (NP0030168)

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Record Information
Version2.0
Created at2021-06-19 21:35:47 UTC
Updated at2021-06-29 23:57:59 UTC
NP-MRD IDNP0030168
Secondary Accession NumbersNone
Natural Product Identification
Common Namesoyasaponin II methyl ester
Provided ByJEOL DatabaseJEOL Logo
DescriptionSoyasaponin II methyl ester belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. soyasaponin II methyl ester is found in Hedysarum (Tourn.) L., Hedysarum polybotrys and Lathyrus davidii. soyasaponin II methyl ester was first documented in 2007 (PMID: 17455466). Based on a literature review very few articles have been published on Soyasaponin II methyl ester.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0030168 (soyasaponin II methyl ester)


  Mrv1652306192123353D          

143150  0  0  0  0            999 V2000
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 36113  1  0  0  0  0
 38114  1  0  0  0  0
 38115  1  0  0  0  0
 38116  1  0  0  0  0
 39117  1  0  0  0  0
 39118  1  0  0  0  0
 13 76  1  0  0  0  0
 13 77  1  0  0  0  0
 13 78  1  0  0  0  0
 18 84  1  0  0  0  0
 18 85  1  0  0  0  0
 18 86  1  0  0  0  0
 32104  1  0  0  0  0
 32105  1  0  0  0  0
 32106  1  0  0  0  0
 23 91  1  6  0  0  0
 29102  1  1  0  0  0
 28100  1  0  0  0  0
 28101  1  0  0  0  0
 24 92  1  0  0  0  0
 24 93  1  0  0  0  0
 26 94  1  0  0  0  0
 26 95  1  0  0  0  0
 26 96  1  0  0  0  0
 27 97  1  0  0  0  0
 27 98  1  0  0  0  0
 27 99  1  0  0  0  0
 30103  1  0  0  0  0
 40119  1  0  0  0  0
 47125  1  0  0  0  0
 43121  1  1  0  0  0
 46124  1  6  0  0  0
 48126  1  6  0  0  0
 49127  1  0  0  0  0
 50128  1  1  0  0  0
 45122  1  0  0  0  0
 45123  1  0  0  0  0
  1 66  1  0  0  0  0
  1 67  1  0  0  0  0
  1 68  1  0  0  0  0
M  END
Download

3D MOL for NP0030168 (soyasaponin II methyl ester)

     RDKit          3D

143150  0  0  0  0  0  0  0  0999 V2000
   -0.6137   -5.6962   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665   -5.3465   -0.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050   -4.8348    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846   -4.6271    1.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947   -4.5325    0.5549 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0655   -3.2298    0.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952   -2.1443    0.8973 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2828   -1.9080    0.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779   -1.0033   -0.2176 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0501   -1.6444   -1.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812   -0.7402   -2.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8835   -0.2342   -2.5991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8162   -1.4456   -2.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431    0.3847   -1.1636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4316    1.0398   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920    2.2029   -1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081    1.8255   -3.4854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6736    1.0262   -3.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087    0.9461   -3.6518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9076    0.5350   -5.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362    1.6085   -6.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301    2.7886   -5.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782    3.7524   -7.0135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8521    4.6368   -7.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571    5.3020   -8.7217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1323    6.6038   -8.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    4.3734   -9.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    5.6137   -9.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808    5.8694   -7.8396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5626    6.3333   -8.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    4.6014   -6.9254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5762    3.7101   -7.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350    5.0888   -5.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5968    3.9584   -4.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577    3.1645   -4.4175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1657    4.1256   -3.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924   -0.5211    0.0475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5614    0.3424    1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546   -1.7062    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335   -2.3333    1.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994   -2.3796    2.3776 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7423   -1.2380    2.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466   -0.1693    3.2933 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6395    0.6533    2.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    1.6485    1.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881    2.6817    3.1058 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9108    3.1702    3.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.0757    4.3869 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4654    2.8326    5.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    0.6121    4.5009 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8969    0.0863    5.7321 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -0.5105    6.5577 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3946   -1.7106    5.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4941   -2.2922    6.6869 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8091   -1.7578    6.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3989   -2.1017    8.2150 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9924   -3.1975    8.9217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254   -2.0055    8.6123 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8032   -1.8853   10.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -0.7937    7.9398 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4399    0.3683    8.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1253   -3.5081    2.4489 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5162   -3.7624    3.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -4.7997    1.8638 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6536   -5.7061    1.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -6.0547   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434   -6.5016    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156   -4.8262   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1585   -5.2421   -0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341   -1.2668    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -0.1164   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557   -2.6205   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093   -1.8629   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -1.2841   -3.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    0.1185   -2.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642   -2.3936   -2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612   -1.3789   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -1.5838   -3.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290    1.2255   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449    0.3206   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530    1.4562   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8538    2.9515   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733    2.6661   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7484    0.0537   -3.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5949    1.5441   -3.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146    0.8553   -4.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735    1.6266   -3.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141   -0.3338   -5.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9564    1.3737   -7.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9117    6.4067   -8.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948    4.1633   -9.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8217    6.6992   -7.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
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 45123  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
M  END
Download

3D SDF for NP0030168 (soyasaponin II methyl ester)


  Mrv1652306192123353D          

143150  0  0  0  0            999 V2000
   -0.6137   -5.6962   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40119  1  0  0  0  0
 47125  1  0  0  0  0
 43121  1  1  0  0  0
 46124  1  6  0  0  0
 48126  1  6  0  0  0
 49127  1  0  0  0  0
 50128  1  1  0  0  0
 45122  1  0  0  0  0
 45123  1  0  0  0  0
  1 66  1  0  0  0  0
  1 67  1  0  0  0  0
  1 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030168

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H78O17/c1-22-30(52)32(54)35(57)40(61-22)64-37-31(53)25(50)20-60-41(37)65-38-34(56)33(55)36(39(58)59-9)63-42(38)62-29-13-14-45(5)26(46(29,6)21-49)12-15-48(8)27(45)11-10-23-24-18-43(2,3)19-28(51)44(24,4)16-17-47(23,48)7/h10,22,24-38,40-42,49-57H,11-21H2,1-9H3/t22-,24-,25-,26+,27+,28+,29-,30-,31-,32+,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1

> <INCHI_KEY>
YQQPOCSAGKUABB-YRGOWXAZSA-N

> <FORMULA>
C48H78O17

> <MOLECULAR_WEIGHT>
927.135

> <EXACT_MASS>
926.523901052

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
100.53159118386606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylate

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
1.7224651763333338

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.506963649752379

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.002321444756982

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785723760865693

> <JCHEM_POLAR_SURFACE_AREA>
263.74999999999994

> <JCHEM_REFRACTIVITY>
229.56770000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0030168 (soyasaponin II methyl ester)

     RDKit          3D

143150  0  0  0  0  0  0  0  0999 V2000
   -0.6137   -5.6962   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665   -5.3465   -0.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050   -4.8348    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846   -4.6271    1.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947   -4.5325    0.5549 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0655   -3.2298    0.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952   -2.1443    0.8973 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2828   -1.9080    0.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779   -1.0033   -0.2176 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0501   -1.6444   -1.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812   -0.7402   -2.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8835   -0.2342   -2.5991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8162   -1.4456   -2.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431    0.3847   -1.1636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4316    1.0398   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920    2.2029   -1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081    1.8255   -3.4854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6736    1.0262   -3.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087    0.9461   -3.6518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9076    0.5350   -5.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362    1.6085   -6.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301    2.7886   -5.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782    3.7524   -7.0135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8521    4.6368   -7.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571    5.3020   -8.7217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1323    6.6038   -8.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    4.3734   -9.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    5.6137   -9.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808    5.8694   -7.8396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5626    6.3333   -8.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    4.6014   -6.9254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5762    3.7101   -7.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350    5.0888   -5.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5968    3.9584   -4.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577    3.1645   -4.4175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1657    4.1256   -3.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924   -0.5211    0.0475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5614    0.3424    1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546   -1.7062    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335   -2.3333    1.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994   -2.3796    2.3776 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7423   -1.2380    2.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466   -0.1693    3.2933 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6395    0.6533    2.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    1.6485    1.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881    2.6817    3.1058 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9108    3.1702    3.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    2.0757    4.3869 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4654    2.8326    5.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    0.6121    4.5009 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8969    0.0863    5.7321 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -0.5105    6.5577 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3946   -1.7106    5.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4941   -2.2922    6.6869 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8091   -1.7578    6.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3989   -2.1017    8.2150 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9924   -3.1975    8.9217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254   -2.0055    8.6123 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8032   -1.8853   10.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -0.7937    7.9398 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4399    0.3683    8.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1253   -3.5081    2.4489 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5162   -3.7624    3.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   -4.7997    1.8638 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6536   -5.7061    1.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9512   -6.0547   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434   -6.5016    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156   -4.8262   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1585   -5.2421   -0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341   -1.2668    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -0.1164   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557   -2.6205   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093   -1.8629   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -1.2841   -3.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    0.1185   -2.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642   -2.3936   -2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612   -1.3789   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -1.5838   -3.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290    1.2255   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449    0.3206   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530    1.4562   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8538    2.9515   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733    2.6661   -1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7484    0.0537   -3.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5949    1.5441   -3.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146    0.8553   -4.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735    1.6266   -3.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141   -0.3338   -5.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386    0.2489   -5.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564    1.3737   -7.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992    3.1105   -7.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    4.0548   -7.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692    5.4187   -6.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320    7.3246   -7.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369    7.0845   -9.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117    6.4067   -8.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948    4.1633   -9.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    3.4136   -9.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301    4.8292  -10.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4892    6.4753   -9.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8764    4.7858   -9.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217    6.6992   -7.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620    6.5781   -7.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5393    4.1976   -7.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5200    3.4858   -8.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5898    2.7496   -6.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6130    5.5833   -5.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9012    5.8546   -5.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4455    3.3067   -4.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981    4.3865   -3.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918    4.9844   -4.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535    4.5554   -2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932    3.6417   -3.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    1.2755    1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793   -0.1834    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5688    0.6011    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949   -1.3689    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684   -2.4862   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002   -2.6320    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -2.6433    2.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720   -0.5823    3.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    1.1705    1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762    2.1465    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835    3.5454    2.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    3.5434    4.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048    2.1473    4.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    2.3753    6.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214    0.5517    4.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193    0.2148    6.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4651   -3.3659    6.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6687   -2.2528    6.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9012   -0.6788    6.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8537   -1.9167    5.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9241   -1.1960    8.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9366   -3.2299    8.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063   -2.9270    8.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809   -2.5914   10.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -0.9555    7.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438    0.0200    9.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0496   -3.2178    1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -2.8875    4.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286   -5.3117    2.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513   -5.7240    2.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
 62 63  1  0
 41 42  1  0
 58 59  1  0
 60 58  1  0
 58 56  1  0
 56 54  1  0
 54 53  1  0
 53 52  1  0
 12 19  1  0
 37 39  1  1
 14 15  1  0
 15 16  1  0
 12 13  1  6
 16 17  1  0
 17 18  1  6
 19 17  1  0
 31 32  1  6
 10 11  1  0
 19 20  1  0
 17 35  1  0
 23 31  1  0
 22 21  2  0
 21 20  1  0
 22 35  1  0
  9 37  1  0
 37 14  1  0
 23 24  1  0
 31 29  1  0
 29 28  1  0
 28 25  1  0
 25 24  1  0
 12 11  1  0
 25 26  1  1
 12 14  1  0
 25 27  1  0
 22 23  1  0
 35 34  1  0
 34 33  1  0
 33 31  1  0
  9  8  1  0
 10  9  1  0
 35 36  1  1
 37 38  1  0
 52 60  1  0
 29 30  1  0
 39 40  1  0
 52 51  1  0
  3  4  2  0
 54 55  1  0
  3  2  1  0
 56 57  1  0
  7 41  1  0
 41 62  1  0
 62 64  1  0
 64  5  1  0
  5  6  1  0
  6  7  1  0
 43 50  1  0
 50 48  1  0
 48 46  1  0
 46 45  1  0
 45 44  1  0
 44 43  1  0
 46 47  1  0
 48 49  1  0
 50 51  1  0
 64 65  1  0
  2  1  1  0
 60 61  1  0
  5  3  1  0
  7  8  1  0
 43 42  1  0
 61139  1  0
 60138  1  6
 54130  1  1
 55131  1  0
 55132  1  0
 55133  1  0
 52129  1  1
 56134  1  6
 57135  1  0
 58136  1  6
 59137  1  0
  7 70  1  6
 64142  1  1
 65143  1  0
 62140  1  6
 63141  1  0
 41120  1  1
  5 69  1  6
 10 72  1  0
 10 73  1  0
  9 71  1  6
 11 74  1  0
 11 75  1  0
 14 79  1  6
 15 80  1  0
 15 81  1  0
 16 82  1  0
 16 83  1  0
 19 87  1  1
 21 90  1  0
 20 88  1  0
 20 89  1  0
 34109  1  0
 34110  1  0
 33107  1  0
 33108  1  0
 36111  1  0
 36112  1  0
 36113  1  0
 38114  1  0
 38115  1  0
 38116  1  0
 39117  1  0
 39118  1  0
 13 76  1  0
 13 77  1  0
 13 78  1  0
 18 84  1  0
 18 85  1  0
 18 86  1  0
 32104  1  0
 32105  1  0
 32106  1  0
 23 91  1  6
 29102  1  1
 28100  1  0
 28101  1  0
 24 92  1  0
 24 93  1  0
 26 94  1  0
 26 95  1  0
 26 96  1  0
 27 97  1  0
 27 98  1  0
 27 99  1  0
 30103  1  0
 40119  1  0
 47125  1  0
 43121  1  1
 46124  1  6
 48126  1  6
 49127  1  0
 50128  1  1
 45122  1  0
 45123  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
M  END
Download

PDB for NP0030168 (soyasaponin II methyl ester)

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.614  -5.696  -0.286  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.767  -5.346  -0.396  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.305  -4.835   0.747  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.685  -4.627   1.783  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.795  -4.532   0.555  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.066  -3.230   0.038  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.695  -2.144   0.897  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.283  -1.908   0.825  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.878  -1.003  -0.218  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.050  -1.644  -1.598  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.581  -0.740  -2.737  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.884  -0.234  -2.599  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.816  -1.446  -2.850  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.043   0.385  -1.164  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.432   1.040  -1.008  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.592   2.203  -1.989  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.408   1.825  -3.485  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.674   1.026  -3.918  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.109   0.946  -3.652  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.908   0.535  -5.126  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.236   1.609  -6.118  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.830   2.789  -5.847  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.078   3.752  -7.013  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.852   4.637  -7.321  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.957   5.302  -8.722  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.132   6.604  -8.712  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.362   4.373  -9.797  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.430   5.614  -9.085  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.281   5.869  -7.840  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.563   6.333  -8.257  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.387   4.601  -6.925  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.576   3.710  -7.372  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.635   5.089  -5.477  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.597   3.958  -4.450  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.258   3.164  -4.418  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.166   4.126  -3.859  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.592  -0.521   0.048  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.561   0.342   1.343  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.555  -1.706   0.312  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.333  -2.333   1.571  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.099  -2.380   2.378  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.742  -1.238   2.984  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.847  -0.169   3.293  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.640   0.653   2.140  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.646   1.649   1.977  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.588   2.682   3.106  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.911   3.170   3.362  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.999   2.076   4.387  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.465   2.833   5.519  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.424   0.612   4.501  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.897   0.086   5.732  0.00  0.00           O+0
HETATM   52  C   UNK     0       3.902  -0.510   6.558  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.395  -1.711   5.963  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.494  -2.292   6.687  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.809  -1.758   6.127  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.399  -2.102   8.215  0.00  0.00           C+0
HETATM   57  O   UNK     0       5.992  -3.197   8.922  0.00  0.00           O+0
HETATM   58  C   UNK     0       3.925  -2.006   8.612  0.00  0.00           C+0
HETATM   59  O   UNK     0       3.803  -1.885  10.040  0.00  0.00           O+0
HETATM   60  C   UNK     0       3.273  -0.794   7.940  0.00  0.00           C+0
HETATM   61  O   UNK     0       3.440   0.368   8.779  0.00  0.00           O+0
HETATM   62  C   UNK     0       4.125  -3.508   2.449  0.00  0.00           C+0
HETATM   63  O   UNK     0       4.516  -3.762   3.811  0.00  0.00           O+0
HETATM   64  C   UNK     0       3.557  -4.800   1.864  0.00  0.00           C+0
HETATM   65  O   UNK     0       4.654  -5.706   1.636  0.00  0.00           O+0
HETATM   66  H   UNK     0      -0.951  -6.055  -1.262  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.743  -6.502   0.444  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.216  -4.826  -0.011  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.159  -5.242  -0.199  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.234  -1.267   0.523  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.525  -0.116  -0.176  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.556  -2.620  -1.628  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.109  -1.863  -1.775  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.708  -1.284  -3.681  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.264   0.119  -2.783  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.364  -2.394  -2.549  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.761  -1.379  -2.309  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.057  -1.584  -3.906  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.329   1.226  -1.136  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.245   0.321  -1.133  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.553   1.456  -0.003  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.854   2.951  -1.688  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.573   2.666  -1.830  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.748   0.054  -3.439  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.595   1.544  -3.632  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.715   0.855  -4.998  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.274   1.627  -3.439  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.514  -0.334  -5.393  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.139   0.249  -5.284  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.956   1.374  -7.144  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.199   3.111  -7.900  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.076   4.055  -7.256  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.769   5.419  -6.558  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.532   7.325  -7.990  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.137   7.085  -9.696  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.912   6.407  -8.443  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.695   4.163  -9.600  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.888   3.414  -9.836  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.430   4.829 -10.792  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.489   6.475  -9.763  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.876   4.786  -9.652  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.822   6.699  -7.288  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.062   6.578  -7.460  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.539   4.198  -7.185  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.520   3.486  -8.443  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.590   2.750  -6.847  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.613   5.583  -5.413  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.901   5.855  -5.200  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.446   3.307  -4.667  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.798   4.386  -3.460  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.992   4.984  -4.511  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.454   4.555  -2.895  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.193   3.642  -3.739  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.009   1.276   1.184  0.00  0.00           H+0
HETATM  115  H   UNK     0      -0.079  -0.183   2.173  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.569   0.601   1.684  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.595  -1.369   0.318  0.00  0.00           H+0
HETATM  118  H   UNK     0      -1.468  -2.486  -0.443  0.00  0.00           H+0
HETATM  119  H   UNK     0      -0.400  -2.632   1.582  0.00  0.00           H+0
HETATM  120  H   UNK     0       2.232  -2.643   2.996  0.00  0.00           H+0
HETATM  121  H   UNK     0       1.872  -0.582   3.579  0.00  0.00           H+0
HETATM  122  H   UNK     0       4.631   1.171   1.906  0.00  0.00           H+0
HETATM  123  H   UNK     0       3.476   2.147   1.016  0.00  0.00           H+0
HETATM  124  H   UNK     0       2.983   3.545   2.808  0.00  0.00           H+0
HETATM  125  H   UNK     0       4.862   3.543   4.269  0.00  0.00           H+0
HETATM  126  H   UNK     0       1.905   2.147   4.377  0.00  0.00           H+0
HETATM  127  H   UNK     0       3.110   2.375   6.308  0.00  0.00           H+0
HETATM  128  H   UNK     0       4.521   0.552   4.508  0.00  0.00           H+0
HETATM  129  H   UNK     0       4.719   0.215   6.671  0.00  0.00           H+0
HETATM  130  H   UNK     0       5.465  -3.366   6.465  0.00  0.00           H+0
HETATM  131  H   UNK     0       7.669  -2.253   6.588  0.00  0.00           H+0
HETATM  132  H   UNK     0       6.901  -0.679   6.289  0.00  0.00           H+0
HETATM  133  H   UNK     0       6.854  -1.917   5.044  0.00  0.00           H+0
HETATM  134  H   UNK     0       5.924  -1.196   8.543  0.00  0.00           H+0
HETATM  135  H   UNK     0       6.937  -3.230   8.684  0.00  0.00           H+0
HETATM  136  H   UNK     0       3.406  -2.927   8.321  0.00  0.00           H+0
HETATM  137  H   UNK     0       4.381  -2.591  10.397  0.00  0.00           H+0
HETATM  138  H   UNK     0       2.192  -0.956   7.861  0.00  0.00           H+0
HETATM  139  H   UNK     0       3.344   0.020   9.692  0.00  0.00           H+0
HETATM  140  H   UNK     0       5.050  -3.218   1.933  0.00  0.00           H+0
HETATM  141  H   UNK     0       4.500  -2.888   4.258  0.00  0.00           H+0
HETATM  142  H   UNK     0       2.929  -5.312   2.602  0.00  0.00           H+0
HETATM  143  H   UNK     0       5.151  -5.724   2.478  0.00  0.00           H+0
CONECT    1    2   66   67   68                                             
CONECT    2    3    1                                                       
CONECT    3    4    2    5                                                  
CONECT    4    3                                                            
CONECT    5   64    6    3   69                                             
CONECT    6    5    7                                                       
CONECT    7   41    6    8   70                                             
CONECT    8    9    7                                                       
CONECT    9   37    8   10   71                                             
CONECT   10   11    9   72   73                                             
CONECT   11   10   12   74   75                                             
CONECT   12   19   13   11   14                                             
CONECT   13   12   76   77   78                                             
CONECT   14   15   37   12   79                                             
CONECT   15   14   16   80   81                                             
CONECT   16   15   17   82   83                                             
CONECT   17   16   18   19   35                                             
CONECT   18   17   84   85   86                                             
CONECT   19   12   17   20   87                                             
CONECT   20   19   21   88   89                                             
CONECT   21   22   20   90                                                  
CONECT   22   21   35   23                                                  
CONECT   23   31   24   22   91                                             
CONECT   24   23   25   92   93                                             
CONECT   25   28   24   26   27                                             
CONECT   26   25   94   95   96                                             
CONECT   27   25   97   98   99                                             
CONECT   28   29   25  100  101                                             
CONECT   29   31   28   30  102                                             
CONECT   30   29  103                                                       
CONECT   31   32   23   29   33                                             
CONECT   32   31  104  105  106                                             
CONECT   33   34   31  107  108                                             
CONECT   34   35   33  109  110                                             
CONECT   35   17   22   34   36                                             
CONECT   36   35  111  112  113                                             
CONECT   37   39    9   14   38                                             
CONECT   38   37  114  115  116                                             
CONECT   39   37   40  117  118                                             
CONECT   40   39  119                                                       
CONECT   41   42    7   62  120                                             
CONECT   42   41   43                                                       
CONECT   43   50   44   42  121                                             
CONECT   44   45   43                                                       
CONECT   45   46   44  122  123                                             
CONECT   46   48   45   47  124                                             
CONECT   47   46  125                                                       
CONECT   48   50   46   49  126                                             
CONECT   49   48  127                                                       
CONECT   50   43   48   51  128                                             
CONECT   51   52   50                                                       
CONECT   52   53   60   51  129                                             
CONECT   53   54   52                                                       
CONECT   54   56   53   55  130                                             
CONECT   55   54  131  132  133                                             
CONECT   56   58   54   57  134                                             
CONECT   57   56  135                                                       
CONECT   58   59   60   56  136                                             
CONECT   59   58  137                                                       
CONECT   60   58   52   61  138                                             
CONECT   61   60  139                                                       
CONECT   62   63   41   64  140                                             
CONECT   63   62  141                                                       
CONECT   64   62    5   65  142                                             
CONECT   65   64  143                                                       
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    5                                                            
CONECT   70    7                                                            
CONECT   71    9                                                            
CONECT   72   10                                                            
CONECT   73   10                                                            
CONECT   74   11                                                            
CONECT   75   11                                                            
CONECT   76   13                                                            
CONECT   77   13                                                            
CONECT   78   13                                                            
CONECT   79   14                                                            
CONECT   80   15                                                            
CONECT   81   15                                                            
CONECT   82   16                                                            
CONECT   83   16                                                            
CONECT   84   18                                                            
CONECT   85   18                                                            
CONECT   86   18                                                            
CONECT   87   19                                                            
CONECT   88   20                                                            
CONECT   89   20                                                            
CONECT   90   21                                                            
CONECT   91   23                                                            
CONECT   92   24                                                            
CONECT   93   24                                                            
CONECT   94   26                                                            
CONECT   95   26                                                            
CONECT   96   26                                                            
CONECT   97   27                                                            
CONECT   98   27                                                            
CONECT   99   27                                                            
CONECT  100   28                                                            
CONECT  101   28                                                            
CONECT  102   29                                                            
CONECT  103   30                                                            
CONECT  104   32                                                            
CONECT  105   32                                                            
CONECT  106   32                                                            
CONECT  107   33                                                            
CONECT  108   33                                                            
CONECT  109   34                                                            
CONECT  110   34                                                            
CONECT  111   36                                                            
CONECT  112   36                                                            
CONECT  113   36                                                            
CONECT  114   38                                                            
CONECT  115   38                                                            
CONECT  116   38                                                            
CONECT  117   39                                                            
CONECT  118   39                                                            
CONECT  119   40                                                            
CONECT  120   41                                                            
CONECT  121   43                                                            
CONECT  122   45                                                            
CONECT  123   45                                                            
CONECT  124   46                                                            
CONECT  125   47                                                            
CONECT  126   48                                                            
CONECT  127   49                                                            
CONECT  128   50                                                            
CONECT  129   52                                                            
CONECT  130   54                                                            
CONECT  131   55                                                            
CONECT  132   55                                                            
CONECT  133   55                                                            
CONECT  134   56                                                            
CONECT  135   57                                                            
CONECT  136   58                                                            
CONECT  137   59                                                            
CONECT  138   60                                                            
CONECT  139   61                                                            
CONECT  140   62                                                            
CONECT  141   63                                                            
CONECT  142   64                                                            
CONECT  143   65                                                            
MASTER        0    0    0    0    0    0    0    0  143    0  300    0
END
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3D PDB for NP0030168 (soyasaponin II methyl ester)

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SMILES for NP0030168 (soyasaponin II methyl ester)
[H]OC([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]
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INCHI for NP0030168 (soyasaponin II methyl ester)
InChI=1S/C48H78O17/c1-22-30(52)32(54)35(57)40(61-22)64-37-31(53)25(50)20-60-41(37)65-38-34(56)33(55)36(39(58)59-9)63-42(38)62-29-13-14-45(5)26(46(29,6)21-49)12-15-48(8)27(45)11-10-23-24-18-43(2,3)19-28(51)44(24,4)16-17-47(23,48)7/h10,22,24-38,40-42,49-57H,11-21H2,1-9H3/t22-,24-,25-,26+,27+,28+,29-,30-,31-,32+,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
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SynonymsNot Available
Chemical FormulaC48H78O17
Average Mass927.1350 Da
Monoisotopic Mass926.52390 Da
IUPAC Namemethyl (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylate
Traditional Namemethyl (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylate
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]
InChI Identifier
InChI=1S/C48H78O17/c1-22-30(52)32(54)35(57)40(61-22)64-37-31(53)25(50)20-60-41(37)65-38-34(56)33(55)36(39(58)59-9)63-42(38)62-29-13-14-45(5)26(46(29,6)21-49)12-15-48(8)27(45)11-10-23-24-18-43(2,3)19-28(51)44(24,4)16-17-47(23,48)7/h10,22,24-38,40-42,49-57H,11-21H2,1-9H3/t22-,24-,25-,26+,27+,28+,29-,30-,31-,32+,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
InChI KeyYQQPOCSAGKUABB-YRGOWXAZSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
HedysarumJEOL database
    • Liu, Y., et al, Magn. Reson. Chem. 44, 1128 (2006)
Hedysarum polybotrysLOTUS Database
Lathyrus davidiiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane,  lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene glycosides  
Direct ParentTriterpene saponins  
Alternative Parents
Substituents
  • Triterpene saponin
    • 

  • Triterpenoid
    • 

  • Oligosaccharide
    • 

  • Steroid
    • 

  • 1-o-glucuronide
    • 

  • O-glucuronide
    • 

  • Glucuronic acid or derivatives
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Beta-hydroxy acid
    • 

  • Hydroxy acid
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Methyl ester
    • 

  • Cyclic alcohol
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Organoheterocyclic compound
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.8ALOGPS
logP1.72ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)12ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area263.75 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity229.57 m³·mol⁻¹ChemAxon
Polarizability100.53 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101638318  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Wang W, Hai LQ, Zhao YY, Chen HB, Wang B, Liang H: [Saponins from roots of Hedysarum multijugum]. Zhongguo Zhong Yao Za Zhi. 2007 Feb;32(4):315-7. [PubMed:17455466  ] 
  2. Liu, Y., et al. (2006). Liu, Y., et al, Magn. Reson. Chem. 44, 1128 (2006). Mag. Reson. Chem..