Np mrd loader

Showing NP-Card for (25R)-26-O-beta-D-glucopyranosyl-5beta-furostan-3beta,22alpha,26-triol 3-+ (NP0039900)

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Record Information
Version2.0
Created at2021-06-20 22:12:17 UTC
Updated at2021-06-30 00:13:29 UTC
NP-MRD IDNP0039900
Secondary Accession NumbersNone
Natural Product Identification
Common Name(25R)-26-O-beta-D-glucopyranosyl-5beta-furostan-3beta,22alpha,26-triol 3-+
Provided ByJEOL DatabaseJEOL Logo
Description (25R)-26-O-beta-D-glucopyranosyl-5beta-furostan-3beta,22alpha,26-triol 3-+ is found in Helleborus viridis L. (25R)-26-O-beta-D-glucopyranosyl-5beta-furostan-3beta,22alpha,26-triol 3-+ was first documented in 2010 (Stochmal, A., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0039900 ((25R)-26-O-beta-D-glucopyranosyl-5beta-furostan-3beta,22alpha,26-triol 3-+)


  Mrv1652306212100123D          

140147  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0039900 ((25R)-26-O-beta-D-glucopyranosyl-5beta-furostan-3beta,22alpha,26-triol 3-+)

     RDKit          3D

140147  0  0  0  0  0  0  0  0999 V2000
    0.9353    0.6804    4.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838    0.2927    3.0801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2372    0.7656    2.2811 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3395    0.9180    0.8659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2284   -0.2091    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840   -1.1360    0.9750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1270   -1.9634    0.3379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6128   -2.8058   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085   -3.7132   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -2.9412   -1.8623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7418   -2.3700   -3.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -0.8537   -3.3526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5264   -0.3386   -4.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582   -0.6803   -5.4405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1878   -0.0693   -4.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5452    3.7662   -1.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756    4.2801   -0.4104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0849    3.9715    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951    4.2235    1.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7994    7.4775   -1.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    5.4103   -2.3363 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5097    5.5896   -2.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    1.9901   -6.0131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6287    3.3076   -6.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279    1.0962   -7.2457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7734    1.6852   -8.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -0.2878   -6.9227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9901   -1.2384   -7.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669   -0.1491   -2.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4398   -0.9557   -1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780   -1.9104   -0.8084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3146   -2.6924    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302   -1.0931   -0.0937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8145   -0.2406    1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4461   -0.1949    2.1133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7811   -0.9761    3.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7644    0.8115    0.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    0.9396    2.3050 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2218    2.3230    2.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871    0.2374    2.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376    0.7729    1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8368   -1.4361    1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.0331    1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0852   -3.3144    0.5056 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4304   -4.2806    1.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2327   -4.9372    2.3237 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5637   -4.0066    3.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -3.0547    3.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843   -5.6105    1.7270 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3525   -7.0423    1.7991 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854   -5.2386    0.2590 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9971   -5.6566   -0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5070   -3.7394    0.0625 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7607   -3.4270   -1.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175    0.1731    5.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640    0.4007    5.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898    1.7574    4.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -0.7977    3.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0935    1.8939    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5515   -0.7554   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0039900 ((25R)-26-O-beta-D-glucopyranosyl-5beta-furostan-3beta,22alpha,26-triol 3-+)


  Mrv1652306212100123D          

140147  0  0  0  0            999 V2000
    0.9353    0.6804    4.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838    0.2927    3.0801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2372    0.7656    2.2811 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0039900

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])O[C@@]3([H])C([H])([H])[C@]4([H])[C@]5([H])C([H])([H])C([H])([H])[C@]6([H])C([H])([H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H76O19/c1-19(17-58-40-37(54)34(51)31(48)27(15-46)61-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)60-42-39(56)36(53)33(50)29(63-42)18-59-41-38(55)35(52)32(49)28(16-47)62-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41-,42-,43+,44+,45-/m1/s1

> <INCHI_KEY>
XDJRIVOSNYPOEY-ILVACDQBSA-N

> <FORMULA>
C45H76O19

> <MOLECULAR_WEIGHT>
921.084

> <EXACT_MASS>
920.498080227

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
96.49945165917285

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1R,2R,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-16-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-1.1413255739999955

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.964967881237719

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.508497288556757

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486681806572543

> <JCHEM_POLAR_SURFACE_AREA>
307.37

> <JCHEM_REFRACTIVITY>
220.16590000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1R,2R,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-16-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0039900 ((25R)-26-O-beta-D-glucopyranosyl-5beta-furostan-3beta,22alpha,26-triol 3-+)

     RDKit          3D

140147  0  0  0  0  0  0  0  0999 V2000
    0.9353    0.6804    4.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838    0.2927    3.0801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2372    0.7656    2.2811 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3395    0.9180    0.8659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2284   -0.2091    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840   -1.1360    0.9750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1270   -1.9634    0.3379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6128   -2.8058   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085   -3.7132   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -2.9412   -1.8623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7418   -2.3700   -3.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -0.8537   -3.3526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5264   -0.3386   -4.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582   -0.6803   -5.4405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1878   -0.0693   -4.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    1.3619   -4.9559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3695    1.9621   -3.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353    3.3762   -3.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219    3.9193   -2.2501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5452    3.7662   -1.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756    4.2801   -0.4104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0849    3.9715    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1951    4.2235    1.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984    5.7922   -0.3958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4911    6.3211    0.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022    6.0593   -0.9618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7994    7.4775   -1.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    5.4103   -2.3363 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5097    5.5896   -2.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    1.9901   -6.0131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6287    3.3076   -6.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279    1.0962   -7.2457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7734    1.6852   -8.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -0.2878   -6.9227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9901   -1.2384   -7.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669   -0.1491   -2.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4398   -0.9557   -1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780   -1.9104   -0.8084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3146   -2.6924    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302   -1.0931   -0.0937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8145   -0.2406    1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    0.6216    1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   -0.1949    2.1133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7811   -0.9761    3.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7644    0.8115    0.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    0.9396    2.3050 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2218    2.3230    2.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871    0.2374    2.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376    0.7729    1.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9628   -0.0096    1.8004 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5046   -0.0073    3.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8368   -1.4361    1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.0331    1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0852   -3.3144    0.5056 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4304   -4.2806    1.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2327   -4.9372    2.3237 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5637   -4.0066    3.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -3.0547    3.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843   -5.6105    1.7270 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3525   -7.0423    1.7991 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854   -5.2386    0.2590 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9971   -5.6566   -0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5070   -3.7394    0.0625 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7607   -3.4270   -1.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175    0.1731    5.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640    0.4007    5.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898    1.7574    4.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -0.7977    3.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697    1.7422    2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935    1.8939    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019    0.2230   -0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515   -0.7554   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496   -1.8478    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4769   -2.6611    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702   -3.4245   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377   -2.1682   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134   -4.4055   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056   -4.3428   -2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -3.7128   -1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6139   -2.6408   -3.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9014   -2.8729   -3.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511   -0.5747   -2.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014   -1.7616   -5.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072    1.6140   -5.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    1.7685   -3.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939    1.4780   -2.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5022    3.3861   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589    3.7708    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3320    2.9192   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401    4.5637   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7819    5.0987    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417    6.3214   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074    7.2221    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333    5.6927   -0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314    7.5883   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803    5.9251   -3.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947    5.0764   -3.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0957    2.0893   -5.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611    3.8066   -5.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988    1.0157   -7.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289    2.6335   -8.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714   -0.3229   -7.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1780   -0.9042   -8.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5291    0.1233   -3.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166    0.8098   -2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2453   -1.5512   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9439   -0.2677   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0694   -3.3212   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8617   -2.0196    0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901   -3.3473    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462   -0.3711   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6248    0.4257    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2205   -0.8746    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0751    1.2002    2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095    1.3612    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -1.6518    3.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394   -0.2934    4.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445   -1.5996    3.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    2.6817    2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620   -0.8319    2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624    0.3507    3.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    1.8170    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311    0.7809    0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041    0.5201    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4923    1.0041    3.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5417   -0.3546    3.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176   -0.6580    3.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068   -2.0545    1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858   -1.3960    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4705   -3.2090   -0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750   -5.7147    2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6732   -3.4612    3.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9364   -4.5968    4.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1476   -2.3785    2.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3790   -5.3783    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1346   -7.3943    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9900   -5.7938   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2437   -5.0742   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2739   -3.1886    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0656   -3.8455   -1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 14  1  0
 30 31  1  0
 32 33  1  0
  4 45  1  0
 45 46  1  0
 46  2  1  0
  2  3  1  0
 34 35  1  0
 10 79  1  6
 46 48  1  0
 48 49  1  0
 17 18  1  0
 49 50  1  0
  8  7  1  0
 50 52  1  0
 40  7  1  0
 52 53  1  0
 40 41  1  0
 50 51  1  0
  7  6  1  0
  2  1  1  0
 43 42  1  0
 46 47  1  1
 42 41  1  0
 38 40  1  0
 38 39  1  1
 36 37  1  0
 12 11  1  0
 11 10  1  0
 38 37  1  0
 38 10  1  0
 10  9  1  0
  9  8  1  0
 54 63  1  0
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M  END
Download

PDB for NP0039900 ((25R)-26-O-beta-D-glucopyranosyl-5beta-furostan-3beta,22alpha,26-triol 3-+)

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.935   0.680   4.555  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.984   0.293   3.080  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.237   0.766   2.281  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.340   0.918   0.866  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.228  -0.209   0.006  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.984  -1.136   0.975  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.127  -1.963   0.338  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.613  -2.806  -0.835  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.708  -3.713  -1.369  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.941  -2.941  -1.862  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.742  -2.370  -3.290  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.581  -0.854  -3.353  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.526  -0.339  -4.689  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.358  -0.680  -5.441  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.188  -0.069  -4.891  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.141   1.362  -4.956  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.369   1.962  -3.564  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.135   3.376  -3.578  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.222   3.919  -2.250  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.545   3.766  -1.742  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.676   4.280  -0.410  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.085   3.971   0.112  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.195   4.223   1.508  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.398   5.792  -0.396  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.491   6.321   0.931  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.002   6.059  -0.962  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.799   7.478  -1.050  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.845   5.410  -2.336  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.510   5.590  -2.776  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.065   1.990  -6.013  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.629   3.308  -6.378  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.028   1.096  -7.246  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.773   1.685  -8.322  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.596  -0.288  -6.923  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.990  -1.238  -7.819  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.767  -0.149  -2.673  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.440  -0.956  -1.559  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.478  -1.910  -0.808  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.315  -2.692   0.237  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.330  -1.093  -0.094  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.814  -0.241   1.098  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.689   0.622   1.671  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.446  -0.195   2.113  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.781  -0.976   3.393  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.764   0.812   0.936  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.142   0.940   2.305  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.222   2.323   2.605  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.487   0.237   2.555  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.638   0.773   1.685  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.963  -0.010   1.800  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.505  -0.007   3.232  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.837  -1.436   1.243  0.00  0.00           C+0
HETATM   53  O   UNK     0       7.136  -2.033   1.150  0.00  0.00           O+0
HETATM   54  C   UNK     0       7.085  -3.314   0.506  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.430  -4.281   1.326  0.00  0.00           O+0
HETATM   56  C   UNK     0       7.233  -4.937   2.324  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.564  -4.007   3.503  0.00  0.00           C+0
HETATM   58  O   UNK     0       8.572  -3.055   3.182  0.00  0.00           O+0
HETATM   59  C   UNK     0       8.484  -5.611   1.727  0.00  0.00           C+0
HETATM   60  O   UNK     0       8.352  -7.042   1.799  0.00  0.00           O+0
HETATM   61  C   UNK     0       8.685  -5.239   0.259  0.00  0.00           C+0
HETATM   62  O   UNK     0       9.997  -5.657  -0.155  0.00  0.00           O+0
HETATM   63  C   UNK     0       8.507  -3.739   0.063  0.00  0.00           C+0
HETATM   64  O   UNK     0       8.761  -3.427  -1.324  0.00  0.00           O+0
HETATM   65  H   UNK     0       0.118   0.173   5.073  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.864   0.401   5.062  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.790   1.757   4.689  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.074  -0.798   3.002  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.570   1.742   2.657  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.094   1.894   0.433  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.902   0.223  -0.739  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.552  -0.755  -0.536  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.250  -1.848   1.379  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.477  -2.661   1.111  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.770  -3.425  -0.503  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.238  -2.168  -1.643  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.013  -4.406  -0.574  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.306  -4.343  -2.171  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.714  -3.713  -1.999  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.614  -2.641  -3.903  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.901  -2.873  -3.779  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.651  -0.575  -2.850  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.201  -1.762  -5.405  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.107   1.614  -5.230  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.395   1.769  -3.238  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.694   1.478  -2.849  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.502   3.386  -1.615  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.959   3.771   0.249  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.332   2.919  -0.064  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.840   4.564  -0.417  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.782   5.099   1.673  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.142   6.321  -1.006  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.107   7.222   0.872  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.233   5.693  -0.270  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.031   7.588  -1.556  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.480   5.925  -3.068  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.595   5.076  -3.604  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.096   2.089  -5.654  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.561   3.807  -5.538  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.999   1.016  -7.619  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.529   2.634  -8.303  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.671  -0.323  -7.139  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.178  -0.904  -8.717  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.529   0.123  -3.415  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.417   0.810  -2.269  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.245  -1.551  -2.012  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.944  -0.268  -0.871  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.069  -3.321  -0.250  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.862  -2.020   0.905  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.690  -3.347   0.852  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.946  -0.371  -0.816  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.625   0.426   0.784  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.221  -0.875   1.893  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.075   1.200   2.520  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.410   1.361   0.911  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.630  -1.652   3.253  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.039  -0.293   4.209  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.945  -1.600   3.723  0.00  0.00           H+0
HETATM  119  H   UNK     0       2.902   2.682   2.014  0.00  0.00           H+0
HETATM  120  H   UNK     0       3.362  -0.832   2.352  0.00  0.00           H+0
HETATM  121  H   UNK     0       3.762   0.351   3.609  0.00  0.00           H+0
HETATM  122  H   UNK     0       4.837   1.817   1.956  0.00  0.00           H+0
HETATM  123  H   UNK     0       4.331   0.781   0.632  0.00  0.00           H+0
HETATM  124  H   UNK     0       6.704   0.520   1.186  0.00  0.00           H+0
HETATM  125  H   UNK     0       6.492   1.004   3.652  0.00  0.00           H+0
HETATM  126  H   UNK     0       7.542  -0.355   3.257  0.00  0.00           H+0
HETATM  127  H   UNK     0       5.918  -0.658   3.888  0.00  0.00           H+0
HETATM  128  H   UNK     0       5.207  -2.054   1.891  0.00  0.00           H+0
HETATM  129  H   UNK     0       5.386  -1.396   0.244  0.00  0.00           H+0
HETATM  130  H   UNK     0       6.471  -3.209  -0.397  0.00  0.00           H+0
HETATM  131  H   UNK     0       6.575  -5.715   2.732  0.00  0.00           H+0
HETATM  132  H   UNK     0       6.673  -3.461   3.833  0.00  0.00           H+0
HETATM  133  H   UNK     0       7.936  -4.597   4.346  0.00  0.00           H+0
HETATM  134  H   UNK     0       8.148  -2.378   2.613  0.00  0.00           H+0
HETATM  135  H   UNK     0       9.379  -5.378   2.316  0.00  0.00           H+0
HETATM  136  H   UNK     0       9.135  -7.394   1.328  0.00  0.00           H+0
HETATM  137  H   UNK     0       7.990  -5.794  -0.383  0.00  0.00           H+0
HETATM  138  H   UNK     0      10.244  -5.074  -0.901  0.00  0.00           H+0
HETATM  139  H   UNK     0       9.274  -3.189   0.618  0.00  0.00           H+0
HETATM  140  H   UNK     0       8.066  -3.845  -1.863  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2   46    3    1   68                                             
CONECT    3    2   43    4   69                                             
CONECT    4   45    5    3   70                                             
CONECT    5    6    4   71   72                                             
CONECT    6    7   43    5   73                                             
CONECT    7    8   40    6   74                                             
CONECT    8    7    9   75   76                                             
CONECT    9   10    8   77   78                                             
CONECT   10   79   11   38    9                                             
CONECT   11   12   10   80   81                                             
CONECT   12   11   36   13   82                                             
CONECT   13   12   14                                                       
CONECT   14   15   34   13   83                                             
CONECT   15   16   14                                                       
CONECT   16   15   30   17   84                                             
CONECT   17   18   16   85   86                                             
CONECT   18   17   19                                                       
CONECT   19   28   20   18   87                                             
CONECT   20   21   19                                                       
CONECT   21   24   20   22   88                                             
CONECT   22   23   21   89   90                                             
CONECT   23   22   91                                                       
CONECT   24   26   21   25   92                                             
CONECT   25   24   93                                                       
CONECT   26   28   24   27   94                                             
CONECT   27   26   95                                                       
CONECT   28   19   26   29   96                                             
CONECT   29   28   97                                                       
CONECT   30   31   32   16   98                                             
CONECT   31   30   99                                                       
CONECT   32   33   34   30  100                                             
CONECT   33   32  101                                                       
CONECT   34   35   14   32  102                                             
CONECT   35   34  103                                                       
CONECT   36   37   12  104  105                                             
CONECT   37   36   38  106  107                                             
CONECT   38   40   39   37   10                                             
CONECT   39   38  108  109  110                                             
CONECT   40    7   41   38  111                                             
CONECT   41   40   42  112  113                                             
CONECT   42   43   41  114  115                                             
CONECT   43   42    6    3   44                                             
CONECT   44   43  116  117  118                                             
CONECT   45    4   46                                                       
CONECT   46   45    2   48   47                                             
CONECT   47   46  119                                                       
CONECT   48   46   49  120  121                                             
CONECT   49   48   50  122  123                                             
CONECT   50   49   52   51  124                                             
CONECT   51   50  125  126  127                                             
CONECT   52   50   53  128  129                                             
CONECT   53   52   54                                                       
CONECT   54   63   55   53  130                                             
CONECT   55   56   54                                                       
CONECT   56   59   55   57  131                                             
CONECT   57   58   56  132  133                                             
CONECT   58   57  134                                                       
CONECT   59   61   56   60  135                                             
CONECT   60   59  136                                                       
CONECT   61   63   59   62  137                                             
CONECT   62   61  138                                                       
CONECT   63   54   61   64  139                                             
CONECT   64   63  140                                                       
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    2                                                            
CONECT   69    3                                                            
CONECT   70    4                                                            
CONECT   71    5                                                            
CONECT   72    5                                                            
CONECT   73    6                                                            
CONECT   74    7                                                            
CONECT   75    8                                                            
CONECT   76    8                                                            
CONECT   77    9                                                            
CONECT   78    9                                                            
CONECT   79   10                                                            
CONECT   80   11                                                            
CONECT   81   11                                                            
CONECT   82   12                                                            
CONECT   83   14                                                            
CONECT   84   16                                                            
CONECT   85   17                                                            
CONECT   86   17                                                            
CONECT   87   19                                                            
CONECT   88   21                                                            
CONECT   89   22                                                            
CONECT   90   22                                                            
CONECT   91   23                                                            
CONECT   92   24                                                            
CONECT   93   25                                                            
CONECT   94   26                                                            
CONECT   95   27                                                            
CONECT   96   28                                                            
CONECT   97   29                                                            
CONECT   98   30                                                            
CONECT   99   31                                                            
CONECT  100   32                                                            
CONECT  101   33                                                            
CONECT  102   34                                                            
CONECT  103   35                                                            
CONECT  104   36                                                            
CONECT  105   36                                                            
CONECT  106   37                                                            
CONECT  107   37                                                            
CONECT  108   39                                                            
CONECT  109   39                                                            
CONECT  110   39                                                            
CONECT  111   40                                                            
CONECT  112   41                                                            
CONECT  113   41                                                            
CONECT  114   42                                                            
CONECT  115   42                                                            
CONECT  116   44                                                            
CONECT  117   44                                                            
CONECT  118   44                                                            
CONECT  119   47                                                            
CONECT  120   48                                                            
CONECT  121   48                                                            
CONECT  122   49                                                            
CONECT  123   49                                                            
CONECT  124   50                                                            
CONECT  125   51                                                            
CONECT  126   51                                                            
CONECT  127   51                                                            
CONECT  128   52                                                            
CONECT  129   52                                                            
CONECT  130   54                                                            
CONECT  131   56                                                            
CONECT  132   57                                                            
CONECT  133   57                                                            
CONECT  134   58                                                            
CONECT  135   59                                                            
CONECT  136   60                                                            
CONECT  137   61                                                            
CONECT  138   62                                                            
CONECT  139   63                                                            
CONECT  140   64                                                            
MASTER        0    0    0    0    0    0    0    0  140    0  294    0
END
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3D PDB for NP0039900 ((25R)-26-O-beta-D-glucopyranosyl-5beta-furostan-3beta,22alpha,26-triol 3-+)

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SMILES for NP0039900 ((25R)-26-O-beta-D-glucopyranosyl-5beta-furostan-3beta,22alpha,26-triol 3-+)
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])O[C@@]3([H])C([H])([H])[C@]4([H])[C@]5([H])C([H])([H])C([H])([H])[C@]6([H])C([H])([H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0039900 ((25R)-26-O-beta-D-glucopyranosyl-5beta-furostan-3beta,22alpha,26-triol 3-+)
InChI=1S/C45H76O19/c1-19(17-58-40-37(54)34(51)31(48)27(15-46)61-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)60-42-39(56)36(53)33(50)29(63-42)18-59-41-38(55)35(52)32(49)28(16-47)62-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41-,42-,43+,44+,45-/m1/s1
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SynonymsNot Available
Chemical FormulaC45H76O19
Average Mass921.0840 Da
Monoisotopic Mass920.49808 Da
IUPAC Name(2R,3R,4S,5S,6R)-2-{[(1R,2R,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-16-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
Traditional Name(2R,3R,4S,5S,6R)-2-{[(1R,2R,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-16-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])O[C@@]3([H])C([H])([H])[C@]4([H])[C@]5([H])C([H])([H])C([H])([H])[C@]6([H])C([H])([H])[C@@]([H])(O[C@]7([H])O[C@]([H])(C([H])([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
InChI Identifier
InChI=1S/C45H76O19/c1-19(17-58-40-37(54)34(51)31(48)27(15-46)61-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)60-42-39(56)36(53)33(50)29(63-42)18-59-41-38(55)35(52)32(49)28(16-47)62-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41-,42-,43+,44+,45-/m1/s1
InChI KeyXDJRIVOSNYPOEY-ILVACDQBSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Helleborus viridisJEOL database
    • Stochmal, A., et al, Phytochem. Lett. 3, 129 (2010)
Chemical Taxonomy
ClassificationNot classified
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
logP-0.45ALOGPS
logP-1.1ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)11.51ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area307.37 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity220.17 m³·mol⁻¹ChemAxon
Polarizability96.5 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Stochmal, A., et al. (2010). Stochmal, A., et al, Phytochem. Lett. 3, 129 (2010). Phytochem..