Np mrd loader

Showing NP-Card for Ancorinoside B (NP0025353)

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Record Information
Version2.0
Created at2021-06-19 17:29:48 UTC
Updated at2021-06-29 23:50:15 UTC
NP-MRD IDNP0025353
Secondary Accession NumbersNone
Natural Product Identification
Common NameAncorinoside B
Provided ByJEOL DatabaseJEOL Logo
Description Ancorinoside B is found in Penares sollasi. Ancorinoside B was first documented in 2001 (Fujita, M., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0025353 (Ancorinoside B)


  Mrv1652306192119293D          

128130  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0025353 (Ancorinoside B)

     RDKit          3D

128130  0  0  0  0  0  0  0  0999 V2000
   -1.0846    7.1178   -2.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    5.6754   -2.3030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194    4.9149   -1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422    5.3181   -1.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893    3.5155   -2.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3955    2.4318   -2.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220    1.1868   -2.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    2.4408   -2.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.8470   -1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0025353 (Ancorinoside B)


  Mrv1652306192119293D          

128130  0  0  0  0            999 V2000
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    2.0785    5.7776    2.4346 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4079    6.2058    2.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093    4.3639    1.8875 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5902    3.3962    2.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836    2.7544    1.3293 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8253    3.8008    2.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251    1.7657    1.1253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6780    2.4831    0.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423    3.5058   -2.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039    2.4821   -2.6656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564    4.9304   -2.6731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5218    5.1555   -1.7204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7785    4.6084   -2.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1491    4.9006   -3.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4811    3.7790   -1.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1999    7.3710   -3.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253    7.5044   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948    7.5753   -1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023    1.2219   -2.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938    1.8986   -3.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    3.4608   -2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961    2.2649   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    2.1631   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9459   -0.1010   -1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117   -0.0317   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511    0.2220    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913    0.1677    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793   -2.0646   -0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101   -2.1482    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8751   -1.7268    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912   -1.8748    2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951   -3.9748    2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762   -4.1988    1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9652   -3.6621    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6527   -4.1915   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2509   -6.0113    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9266   -5.7745    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526   -6.4985    1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464   -7.7211    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709   -5.9964   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828   -7.2399   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8046   -8.5777   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -8.7616    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599   -8.3478   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842   -6.8550   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5079   -5.8274    0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -7.3406    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -7.1746    0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827   -5.7200   -0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0025353

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@]1([H])N(C(=O)\C(=C(\O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])O[C@]2([H])O[C@]([H])(C(=O)O[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C1=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H69NO17/c1-42-25(23-28(45)46)30(47)29(38(42)53)26(44)21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-56-40-35(52)33(50)36(37(59-40)39(54)55)58-41-34(51)32(49)31(48)27(24-43)57-41/h25,27,31-37,40-41,43-44,48-52H,2-24H2,1H3,(H,45,46)(H,54,55)/b29-26+/t25-,27-,31+,32+,33-,34-,35-,36+,37+,40-,41+/m1/s1

> <INCHI_KEY>
CJFCEPSLGAUQNN-OFPDQDGMSA-N

> <FORMULA>
C41H69NO17

> <MOLECULAR_WEIGHT>
847.993

> <EXACT_MASS>
847.456549766

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
88.92350461470602

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6R)-6-({22-[(3E,5R)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.511685342000001

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.118781728139272

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.340863280252496

> <JCHEM_PKA_STRONGEST_BASIC>
-3.69336399445967

> <JCHEM_POLAR_SURFACE_AREA>
290.51

> <JCHEM_REFRACTIVITY>
208.8651000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6R)-6-({22-[(3E,5R)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0025353 (Ancorinoside B)

     RDKit          3D

128130  0  0  0  0  0  0  0  0999 V2000
   -1.0846    7.1178   -2.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    5.6754   -2.3030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194    4.9149   -1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0422    5.3181   -1.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893    3.5155   -2.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3955    2.4318   -2.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220    1.1868   -2.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    2.4408   -2.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.8470   -1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494    0.3182   -1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370   -0.1923    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174   -1.7205    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923   -2.2023    1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535   -3.7235    1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561   -4.2761    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4670   -5.7262    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3376   -6.7592    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7612   -6.9411   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796   -8.0281   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424   -7.4958   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -6.7226    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854   -6.2905    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072   -5.4388    1.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689   -4.9894    1.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0025353 (Ancorinoside B)

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      -1.085   7.118  -2.436  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.141   5.675  -2.303  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.019   4.915  -1.991  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.042   5.318  -1.552  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.389   3.515  -2.282  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.396   2.432  -2.421  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.122   1.187  -2.758  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.906   2.441  -2.366  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.501   1.847  -1.087  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.449   0.318  -1.023  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.137  -0.192   0.246  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.217  -1.720   0.276  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.892  -2.202   1.563  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.053  -3.724   1.641  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.056  -4.276   0.624  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.467  -5.726   0.904  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.338  -6.759   0.843  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.761  -6.941  -0.565  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.680  -8.028  -0.625  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.242  -7.496  -0.605  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.883  -6.723   0.662  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.585  -6.290   0.657  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.907  -5.439   1.886  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.369  -4.989   1.959  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.795  -4.127   0.769  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.147  -3.456   1.020  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.664  -2.685  -0.199  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.816  -1.476  -0.587  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.829  -0.527   0.482  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.091   0.650   0.153  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.687   0.414   0.143  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.036   0.598   1.397  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.485  -0.367   2.496  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.207  -0.101   3.444  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.005  -1.614   2.328  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.119   2.067   1.881  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.079   2.742   1.415  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.310   4.019   2.024  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.465   5.014   1.365  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.354   6.282   2.038  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.408   7.199   1.421  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.707   6.613   1.580  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.075   6.812   1.895  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.398   7.118   0.530  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.079   5.778   2.435  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.408   6.206   2.103  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.809   4.364   1.888  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.590   3.396   2.607  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.384   2.754   1.329  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.825   3.801   2.218  0.00  0.00           O+0
HETATM   51  C   UNK     0      -3.525   1.766   1.125  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.678   2.483   0.617  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.842   3.506  -2.553  0.00  0.00           C+0
HETATM   54  O   UNK     0      -2.504   2.482  -2.666  0.00  0.00           O+0
HETATM   55  C   UNK     0      -2.356   4.930  -2.673  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.522   5.155  -1.720  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.779   4.608  -2.338  0.00  0.00           C+0
HETATM   58  O   UNK     0      -5.149   4.901  -3.466  0.00  0.00           O+0
HETATM   59  O   UNK     0      -5.481   3.779  -1.542  0.00  0.00           O+0
HETATM   60  H   UNK     0      -1.200   7.371  -3.494  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.125   7.504  -2.082  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.895   7.575  -1.865  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.102   1.222  -2.752  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.294   1.899  -3.238  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.286   3.461  -2.480  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.996   2.265  -0.214  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.550   2.163  -1.026  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.946  -0.101  -1.906  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.412  -0.032  -1.034  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.151   0.222   0.306  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.591   0.168   1.127  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.779  -2.065  -0.599  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.210  -2.148   0.206  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.875  -1.727   1.669  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.291  -1.875   2.420  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.395  -3.975   2.653  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.076  -4.199   1.508  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.965  -3.662   0.648  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.653  -4.191  -0.391  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.251  -6.011   0.191  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.927  -5.774   1.899  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.553  -6.498   1.559  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.746  -7.721   1.179  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.371  -5.996  -0.958  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.583  -7.240  -1.228  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.805  -8.578  -1.567  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.818  -8.762   0.178  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.560  -8.348  -0.714  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.084  -6.855  -1.482  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.508  -5.827   0.735  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.083  -7.341   1.545  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.233  -7.175   0.637  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.783  -5.720  -0.258  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.258  -4.554   1.899  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.676  -6.011   2.793  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.503  -4.422   2.889  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.023  -5.867   2.029  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.030  -3.367   0.579  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.864  -4.749  -0.131  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.885  -4.226   1.277  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.076  -2.786   1.885  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.679  -2.340   0.033  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.740  -3.364  -1.057  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.253  -1.016  -1.481  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.788  -1.770  -0.821  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.374   0.952  -0.860  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.023   0.366   1.226  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.402  -2.139   3.055  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.099   2.105   2.976  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.045   3.956   3.087  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.605   6.131   3.097  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.247   7.324   0.350  0.00  0.00           H+0
HETATM  113  H   UNK     0      -1.414   8.183   1.898  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.557   5.648   1.690  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.190   7.752   2.446  0.00  0.00           H+0
HETATM  116  H   UNK     0       1.201   6.343  -0.043  0.00  0.00           H+0
HETATM  117  H   UNK     0       2.025   5.748   3.530  0.00  0.00           H+0
HETATM  118  H   UNK     0       3.351   6.605   1.212  0.00  0.00           H+0
HETATM  119  H   UNK     0       2.129   4.314   0.841  0.00  0.00           H+0
HETATM  120  H   UNK     0       2.462   2.550   2.141  0.00  0.00           H+0
HETATM  121  H   UNK     0      -2.155   3.248   0.381  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.795   3.875   2.097  0.00  0.00           H+0
HETATM  123  H   UNK     0      -3.847   1.359   2.091  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.394   1.808   0.599  0.00  0.00           H+0
HETATM  125  H   UNK     0      -2.581   5.146  -3.723  0.00  0.00           H+0
HETATM  126  H   UNK     0      -3.699   6.220  -1.537  0.00  0.00           H+0
HETATM  127  H   UNK     0      -3.337   4.698  -0.747  0.00  0.00           H+0
HETATM  128  H   UNK     0      -5.075   3.564  -0.670  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3   55                                                  
CONECT    3    4    5    2                                                  
CONECT    4    3                                                            
CONECT    5   53    6    3                                                  
CONECT    6    8    5    7                                                  
CONECT    7    6   63                                                       
CONECT    8    9    6   64   65                                             
CONECT    9   10    8   66   67                                             
CONECT   10    9   11   68   69                                             
CONECT   11   10   12   70   71                                             
CONECT   12   11   13   72   73                                             
CONECT   13   12   14   74   75                                             
CONECT   14   13   15   76   77                                             
CONECT   15   14   16   78   79                                             
CONECT   16   15   17   80   81                                             
CONECT   17   16   18   82   83                                             
CONECT   18   17   19   84   85                                             
CONECT   19   18   20   86   87                                             
CONECT   20   19   21   88   89                                             
CONECT   21   20   22   90   91                                             
CONECT   22   21   23   92   93                                             
CONECT   23   22   24   94   95                                             
CONECT   24   23   25   96   97                                             
CONECT   25   24   26   98   99                                             
CONECT   26   27   25  100  101                                             
CONECT   27   28   26  102  103                                             
CONECT   28   29   27  104  105                                             
CONECT   29   28   30                                                       
CONECT   30   31   51   29  106                                             
CONECT   31   32   30                                                       
CONECT   32   36   31   33  107                                             
CONECT   33   35   34   32                                                  
CONECT   34   33                                                            
CONECT   35   33  108                                                       
CONECT   36   49   32   37  109                                             
CONECT   37   36   38                                                       
CONECT   38   47   39   37  110                                             
CONECT   39   40   38                                                       
CONECT   40   43   39   41  111                                             
CONECT   41   42   40  112  113                                             
CONECT   42   41  114                                                       
CONECT   43   45   40   44  115                                             
CONECT   44   43  116                                                       
CONECT   45   47   43   46  117                                             
CONECT   46   45  118                                                       
CONECT   47   38   45   48  119                                             
CONECT   48   47  120                                                       
CONECT   49   51   36   50  121                                             
CONECT   50   49  122                                                       
CONECT   51   49   52   30  123                                             
CONECT   52   51  124                                                       
CONECT   53    5   54   55                                                  
CONECT   54   53                                                            
CONECT   55   56    2   53  125                                             
CONECT   56   55   57  126  127                                             
CONECT   57   56   59   58                                                  
CONECT   58   57                                                            
CONECT   59   57  128                                                       
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    7                                                            
CONECT   64    8                                                            
CONECT   65    8                                                            
CONECT   66    9                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   10                                                            
CONECT   70   11                                                            
CONECT   71   11                                                            
CONECT   72   12                                                            
CONECT   73   12                                                            
CONECT   74   13                                                            
CONECT   75   13                                                            
CONECT   76   14                                                            
CONECT   77   14                                                            
CONECT   78   15                                                            
CONECT   79   15                                                            
CONECT   80   16                                                            
CONECT   81   16                                                            
CONECT   82   17                                                            
CONECT   83   17                                                            
CONECT   84   18                                                            
CONECT   85   18                                                            
CONECT   86   19                                                            
CONECT   87   19                                                            
CONECT   88   20                                                            
CONECT   89   20                                                            
CONECT   90   21                                                            
CONECT   91   21                                                            
CONECT   92   22                                                            
CONECT   93   22                                                            
CONECT   94   23                                                            
CONECT   95   23                                                            
CONECT   96   24                                                            
CONECT   97   24                                                            
CONECT   98   25                                                            
CONECT   99   25                                                            
CONECT  100   26                                                            
CONECT  101   26                                                            
CONECT  102   27                                                            
CONECT  103   27                                                            
CONECT  104   28                                                            
CONECT  105   28                                                            
CONECT  106   30                                                            
CONECT  107   32                                                            
CONECT  108   35                                                            
CONECT  109   36                                                            
CONECT  110   38                                                            
CONECT  111   40                                                            
CONECT  112   41                                                            
CONECT  113   41                                                            
CONECT  114   42                                                            
CONECT  115   43                                                            
CONECT  116   44                                                            
CONECT  117   45                                                            
CONECT  118   46                                                            
CONECT  119   47                                                            
CONECT  120   48                                                            
CONECT  121   49                                                            
CONECT  122   50                                                            
CONECT  123   51                                                            
CONECT  124   52                                                            
CONECT  125   55                                                            
CONECT  126   56                                                            
CONECT  127   56                                                            
CONECT  128   59                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  260    0
END
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3D PDB for NP0025353 (Ancorinoside B)

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SMILES for NP0025353 (Ancorinoside B)
[H]OC(=O)C([H])([H])[C@@]1([H])N(C(=O)\C(=C(\O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])O[C@]2([H])O[C@]([H])(C(=O)O[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C1=O)C([H])([H])[H]
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INCHI for NP0025353 (Ancorinoside B)
InChI=1S/C41H69NO17/c1-42-25(23-28(45)46)30(47)29(38(42)53)26(44)21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-56-40-35(52)33(50)36(37(59-40)39(54)55)58-41-34(51)32(49)31(48)27(24-43)57-41/h25,27,31-37,40-41,43-44,48-52H,2-24H2,1H3,(H,45,46)(H,54,55)/b29-26+/t25-,27-,31+,32+,33-,34-,35-,36+,37+,40-,41+/m1/s1
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View in JSmol
Synonyms
ValueSource
(2S,3S,4R,5R,6R)-6-({22-[(3E,5R)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylateGenerator
Chemical FormulaC41H69NO17
Average Mass847.9930 Da
Monoisotopic Mass847.45655 Da
IUPAC Name(2S,3S,4R,5R,6R)-6-({22-[(3E,5R)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
Traditional Name(2S,3S,4R,5R,6R)-6-({22-[(3E,5R)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H]OC(=O)C([H])([H])[C@@]1([H])N(C(=O)\C(=C(\O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])O[C@]2([H])O[C@]([H])(C(=O)O[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C1=O)C([H])([H])[H]
InChI Identifier
InChI=1S/C41H69NO17/c1-42-25(23-28(45)46)30(47)29(38(42)53)26(44)21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-56-40-35(52)33(50)36(37(59-40)39(54)55)58-41-34(51)32(49)31(48)27(24-43)57-41/h25,27,31-37,40-41,43-44,48-52H,2-24H2,1H3,(H,45,46)(H,54,55)/b29-26+/t25-,27-,31+,32+,33-,34-,35-,36+,37+,40-,41+/m1/s1
InChI KeyCJFCEPSLGAUQNN-OFPDQDGMSA-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
Penares sollasiJEOL database
    • Fujita, M., et al, Tetrahedron 57, 1229 (2001)
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acyl glycosides  
Direct ParentFatty acyl glycosides of mono- and disaccharides  
Alternative Parents
Substituents
  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • 1-o-glucuronide
    • 

  • O-glucuronide
    • 

  • Glucuronic acid or derivatives
    • 

  • Alkyl glycoside
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Oxane
    • 

  • Pyran
    • 

  • Pyrrolidone
    • 

  • 2-pyrrolidone
    • 

  • 3-pyrrolidone
    • 

  • N-alkylpyrrolidine
    • 

  • Vinylogous acid
    • 

  • Pyrrolidine
    • 

  • Tertiary carboxylic acid amide
    • 

  • Cyclic ketone
    • 

  • Secondary alcohol
    • 

  • Carboxamide group
    • 

  • Lactam
    • 

  • Ketone
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Oxacycle
    • 

  • Carboxylic acid
    • 

  • Acetal
    • 

  • Enol
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Primary alcohol
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP3.45ALOGPS
logP3.51ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.34ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area290.51 ŲChemAxon
Rotatable Bond Count29ChemAxon
Refractivity208.87 m³·mol⁻¹ChemAxon
Polarizability88.92 ųChemAxon
Number of Rings3ChemAxon
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 ID10285444  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Fujita, M., et al. (2001). Fujita, M., et al, Tetrahedron 57, 1229 (2001). Tetrahedron.