NP-MRD: Showing NP-Card for chuktabrin J (NP0041151)

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Record Information

Version

2.0

Created at

2021-06-20 23:08:10 UTC

Updated at

2021-06-30 00:15:29 UTC

NP-MRD ID

NP0041151

Secondary Accession Numbers

None

Natural Product Identification

Common Name

chuktabrin J

Provided By

JEOL Database JEOL Logo

Description

chuktabrin J is found in Chukrasia tabularis var. velutina. chuktabrin J was first documented in 2012 (Liu, J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101083D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212101083D          

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 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 27 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041151

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]2(O[H])[C@@]([H])(O[H])[C@@]34OC(=O)O[C@@]3([C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@](C([H])([H])[H])([C@]([H])(OC(=O)C([H])([H])[H])C3=C([H])OC([H])=C3[H])[C@@]4([H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H])[C@]34C([H])([H])OC(=O)C([H])([H])[C@@]3([H])[C@@]1(C([H])([H])[H])C([H])([H])[C@]24O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H42O17/c1-7-19(39)10-21-30(6,23(48-15(2)36)18-8-9-46-12-18)24(49-16(3)37)25(50-17(4)38)35-31-14-47-22(40)11-20(31)29(5)13-32(31,44)33(45,26(29)41)27(42)34(21,35)51-28(43)52-35/h8-9,12,20-21,23-27,41-42,44-45H,7,10-11,13-14H2,1-6H3/t20-,21+,23+,24-,25+,26-,27+,29+,30+,31+,32+,33-,34+,35-/m0/s1

> <INCHI_KEY>
RTGCEOGPEMNGOQ-SOPVISEYSA-N

> <FORMULA>
C35H42O17

> <MOLECULAR_WEIGHT>
734.704

> <EXACT_MASS>
734.242199892

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
68.77816752525564

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(S)-[(1R,2S,7S,8R,10R,11S,12R,13R,14R,15R,16R,17R,21S)-16,17-bis(acetyloxy)-10,11,12,21-tetrahydroxy-8,15-dimethyl-5,19-dioxo-14-(2-oxobutyl)-4,18,20-trioxahexacyclo[11.4.3.1^{8,11}.0^{1,13}.0^{2,7}.0^{2,10}]henicosan-15-yl](furan-3-yl)methyl acetate

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
-1.0661306243333326

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.168567952167109

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.722085659696868

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8880554722250475

> <JCHEM_POLAR_SURFACE_AREA>
251.85999999999996

> <JCHEM_REFRACTIVITY>
163.85400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-[(1R,2S,7S,8R,10R,11S,12R,13R,14R,15R,16R,17R,21S)-16,17-bis(acetyloxy)-10,11,12,21-tetrahydroxy-8,15-dimethyl-5,19-dioxo-14-(2-oxobutyl)-4,18,20-trioxahexacyclo[11.4.3.1^{8,11}.0^{1,13}.0^{2,7}.0^{2,10}]henicosan-15-yl](furan-3-yl)methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94100  0  0  0  0  0  0  0  0999 V2000
   -1.7700   -6.1460    1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269   -4.7621    1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -3.8239    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701   -4.1890   -0.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086   -2.3708    0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231   -1.5036    0.8953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5223   -0.2690    1.8858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7033   -0.7673    3.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5792    0.8690    1.5743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2622    2.0195    2.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    3.2426    1.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1095    4.3246    2.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350    3.4407    0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    0.5171    1.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0222    0.3288    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2067    0.0687    1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0292    0.1167    2.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253    0.4176    2.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721    0.3322    1.8352 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8660   -0.6838    2.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369   -0.2828    3.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335   -1.4510    3.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416    0.8559    3.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    0.7931    0.4083 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6328    1.4128    0.4849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639    2.6650    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664    3.1282    1.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666    3.3316    1.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327   -0.3473   -0.6652 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2741   -1.3566   -0.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   -2.5819   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -3.6179   -0.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -2.4749   -1.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704   -1.1992   -0.5942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0755   -0.7944   -1.5987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9234   -1.9131   -1.9516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085   -0.1770   -2.9265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4162   -0.7139   -4.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    1.3755   -3.0063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8967    1.9549   -1.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018    1.7815   -3.5798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3474    3.1131   -4.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435    0.5776   -4.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317   -0.4181   -3.2894 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1387   -1.7394   -3.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    0.1122   -2.1607 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2764   -0.3574   -2.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353    0.4194   -1.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    1.7473   -2.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1631    2.4753   -1.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389    2.2540   -2.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    1.6696   -2.4527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4615   -6.7906    2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254   -6.6147    0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474   -6.0976    0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504   -4.8350    2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -4.3294    2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096   -1.9838    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325   -2.4044    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -2.1805    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942   -1.1782    3.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -1.5643    3.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427    0.0485    4.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555    1.1438    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1686    4.0992    3.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870    5.2718    2.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9205    4.4189    3.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8966    0.3800   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2135   -0.1421    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4439    0.5299    4.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    1.1746    2.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -2.2063    3.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -1.8697    2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -1.1174    3.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946    1.5485    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361    3.5393    2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313    3.8906    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    2.2924    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   -0.1017   -1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4444   -2.7571   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0335   -1.3487   -3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110    1.6793   -3.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2131    2.8745   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869    3.3220   -4.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472    3.1227   -5.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338    3.9347   -3.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476    0.5835   -4.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519    0.4161   -5.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5863   -2.0032   -4.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504   -1.4107   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255   -0.2813   -3.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    2.0426   -3.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    3.3455   -2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505    2.2607   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
 46 47  1  6
 46 29  1  0
 34 33  1  6
 29 30  1  1
 29 24  1  0
 10 11  1  0
 19  7  1  0
 11 12  1  0
 14 15  1  0
 44 37  1  0
 34  6  1  0
  6  5  1  0
 35 36  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
 37 35  1  0
 11 13  2  0
 46 52  1  0
 44 45  1  6
 44 46  1  0
 37 38  1  6
 52 41  1  0
  7  8  1  1
 37 39  1  0
 24 25  1  0
 24 19  1  0
 19 20  1  0
 41 39  1  0
 20 21  1  0
  7  9  1  0
 21 22  1  0
 52 51  1  0
 21 23  2  0
  7  6  1  0
 47 48  1  0
 49 48  1  0
 51 49  1  0
  9 10  1  0
  5  3  1  0
 49 50  2  0
  3  2  1  0
 44 43  1  0
  2  1  1  0
 34 29  1  0
  3  4  2  0
 41 43  1  0
 25 26  1  0
  9 14  1  0
 26 27  1  0
 39 40  1  0
 26 28  2  0
 30 31  1  0
 34 35  1  0
 33 31  1  0
 41 42  1  6
 31 32  2  0
 24 75  1  6
 19 71  1  1
  9 64  1  6
 35 79  1  1
 36 80  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  1
 52 94  1  1
 39 82  1  6
 51 92  1  0
 51 93  1  0
 43 87  1  0
 43 88  1  0
 40 83  1  0
 42 84  1  0
 42 85  1  0
 42 86  1  0
 47 90  1  0
 47 91  1  0
 12 65  1  0
 12 66  1  0
 12 67  1  0
 15 68  1  0
 16 69  1  0
 18 70  1  0
 45 89  1  0
 38 81  1  0
  8 61  1  0
  8 62  1  0
  8 63  1  0
 22 72  1  0
 22 73  1  0
 22 74  1  0
  2 56  1  0
  2 57  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
 27 76  1  0
 27 77  1  0
 27 78  1  0
M  END

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      -1.770  -6.146   1.178  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.127  -4.762   1.689  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.554  -3.824   0.574  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.670  -4.189  -0.597  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.809  -2.371   0.956  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.523  -1.504   0.895  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.522  -0.269   1.886  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.703  -0.767   3.356  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.579   0.869   1.574  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.262   2.019   2.392  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.437   3.243   1.814  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.110   4.325   2.797  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.835   3.441   0.673  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.031   0.517   1.771  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.022   0.329   0.761  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.207   0.069   1.407  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.029   0.117   2.749  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.725   0.418   2.963  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.072   0.332   1.835  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.866  -0.684   2.287  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.937  -0.283   3.025  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.833  -1.451   3.297  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.142   0.856   3.418  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.326   0.793   0.408  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.633   1.413   0.485  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.664   2.665   1.030  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.066   3.128   1.273  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.667   3.332   1.278  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.333  -0.347  -0.665  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.274  -1.357  -0.220  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.819  -2.582  -0.603  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.451  -3.618  -0.521  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.462  -2.475  -1.043  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.970  -1.199  -0.594  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.075  -0.794  -1.599  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.923  -1.913  -1.952  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.609  -0.177  -2.926  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.416  -0.714  -4.006  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.692   1.375  -3.006  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.897   1.955  -1.732  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.302   1.782  -3.580  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.347   3.113  -4.309  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.044   0.578  -4.451  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.132  -0.418  -3.289  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.139  -1.739  -3.684  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.824   0.112  -2.161  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.276  -0.357  -2.473  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.235   0.419  -1.748  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.268   1.747  -2.013  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.163   2.475  -1.603  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.139   2.254  -2.870  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.773   1.670  -2.453  0.00  0.00           C+0
HETATM   53  H   UNK     0      -1.462  -6.791   2.006  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.625  -6.615   0.680  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.947  -6.098   0.456  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.950  -4.835   2.407  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.258  -4.329   2.195  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.610  -1.984   0.326  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.232  -2.404   1.963  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.773  -2.180   1.329  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.694  -1.178   3.553  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.994  -1.564   3.606  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.543   0.049   4.070  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.455   1.144   0.529  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.169   4.099   3.305  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.987   5.272   2.264  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.921   4.419   3.522  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.897   0.380  -0.312  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.213  -0.142   1.074  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.444   0.530   4.002  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.015   1.175   2.533  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.293  -2.206   3.873  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.192  -1.870   2.353  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.697  -1.117   3.879  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.395   1.549   0.097  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.136   3.539   2.284  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.331   3.891   0.538  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.768   2.292   1.204  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.764  -0.102  -1.121  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.444  -2.757  -1.769  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.034  -1.349  -3.575  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.511   1.679  -3.670  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.213   2.874  -1.843  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.587   3.322  -4.839  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.147   3.123  -5.058  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.534   3.935  -3.610  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.048   0.584  -4.882  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.652   0.416  -5.283  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.586  -2.003  -4.289  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.450  -1.411  -2.241  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.526  -0.281  -3.539  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.399   2.043  -3.912  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.101   3.345  -2.768  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.451   2.261  -1.598  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    3    1   56   57                                             
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   58   59                                             
CONECT    6   34    5    7   60                                             
CONECT    7   19    8    9    6                                             
CONECT    8    7   61   62   63                                             
CONECT    9    7   10   14   64                                             
CONECT   10   11    9                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   65   66   67                                             
CONECT   13   11                                                            
CONECT   14   15   18    9                                                  
CONECT   15   14   16   68                                                  
CONECT   16   15   17   69                                                  
CONECT   17   16   18                                                       
CONECT   18   17   14   70                                                  
CONECT   19    7   24   20   71                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   72   73   74                                             
CONECT   23   21                                                            
CONECT   24   29   25   19   75                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   76   77   78                                             
CONECT   28   26                                                            
CONECT   29   46   30   24   34                                             
CONECT   30   29   31                                                       
CONECT   31   30   33   32                                                  
CONECT   32   31                                                            
CONECT   33   34   31                                                       
CONECT   34   33    6   29   35                                             
CONECT   35   36   37   34   79                                             
CONECT   36   35   80                                                       
CONECT   37   44   35   38   39                                             
CONECT   38   37   81                                                       
CONECT   39   37   41   40   82                                             
CONECT   40   39   83                                                       
CONECT   41   52   39   43   42                                             
CONECT   42   41   84   85   86                                             
CONECT   43   44   41   87   88                                             
CONECT   44   37   45   46   43                                             
CONECT   45   44   89                                                       
CONECT   46   47   29   52   44                                             
CONECT   47   46   48   90   91                                             
CONECT   48   47   49                                                       
CONECT   49   48   51   50                                                  
CONECT   50   49                                                            
CONECT   51   52   49   92   93                                             
CONECT   52   46   41   51   94                                             
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    2                                                            
CONECT   57    2                                                            
CONECT   58    5                                                            
CONECT   59    5                                                            
CONECT   60    6                                                            
CONECT   61    8                                                            
CONECT   62    8                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   12                                                            
CONECT   68   15                                                            
CONECT   69   16                                                            
CONECT   70   18                                                            
CONECT   71   19                                                            
CONECT   72   22                                                            
CONECT   73   22                                                            
CONECT   74   22                                                            
CONECT   75   24                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   27                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
CONECT   81   38                                                            
CONECT   82   39                                                            
CONECT   83   40                                                            
CONECT   84   42                                                            
CONECT   85   42                                                            
CONECT   86   42                                                            
CONECT   87   43                                                            
CONECT   88   43                                                            
CONECT   89   45                                                            
CONECT   90   47                                                            
CONECT   91   47                                                            
CONECT   92   51                                                            
CONECT   93   51                                                            
CONECT   94   52                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  200    0
END

RDKit          3D

94100  0  0  0  0  0  0  0  0999 V2000
   -1.7700   -6.1460    1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269   -4.7621    1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -3.8239    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701   -4.1890   -0.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086   -2.3708    0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231   -1.5036    0.8953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5223   -0.2690    1.8858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7033   -0.7673    3.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5792    0.8690    1.5743 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2622    2.0195    2.3915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    3.2426    1.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1095    4.3246    2.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350    3.4407    0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    0.5171    1.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0222    0.3288    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2067    0.0687    1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0292    0.1167    2.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253    0.4176    2.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721    0.3322    1.8352 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8660   -0.6838    2.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369   -0.2828    3.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335   -1.4510    3.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416    0.8559    3.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    0.7931    0.4083 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6328    1.4128    0.4849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639    2.6650    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664    3.1282    1.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666    3.3316    1.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327   -0.3473   -0.6652 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2741   -1.3566   -0.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   -2.5819   -0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513   -3.6179   -0.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -2.4749   -1.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704   -1.1992   -0.5942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0755   -0.7944   -1.5987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9234   -1.9131   -1.9516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085   -0.1770   -2.9265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4162   -0.7139   -4.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    1.3755   -3.0063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8967    1.9549   -1.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018    1.7815   -3.5798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3474    3.1131   -4.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435    0.5776   -4.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317   -0.4181   -3.2894 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1387   -1.7394   -3.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    0.1122   -2.1607 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2764   -0.3574   -2.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353    0.4194   -1.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    1.7473   -2.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1631    2.4753   -1.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389    2.2540   -2.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731    1.6696   -2.4527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4615   -6.7906    2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254   -6.6147    0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474   -6.0976    0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9504   -4.8350    2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -4.3294    2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096   -1.9838    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325   -2.4044    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -2.1805    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942   -1.1782    3.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -1.5643    3.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427    0.0485    4.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555    1.1438    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1686    4.0992    3.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870    5.2718    2.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9205    4.4189    3.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8966    0.3800   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2135   -0.1421    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4439    0.5299    4.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    1.1746    2.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -2.2063    3.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -1.8697    2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -1.1174    3.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946    1.5485    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361    3.5393    2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313    3.8906    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    2.2924    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   -0.1017   -1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4444   -2.7571   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0335   -1.3487   -3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110    1.6793   -3.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2131    2.8745   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869    3.3220   -4.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472    3.1227   -5.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5338    3.9347   -3.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476    0.5835   -4.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519    0.4161   -5.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5863   -2.0032   -4.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504   -1.4107   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255   -0.2813   -3.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    2.0426   -3.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    3.3455   -2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505    2.2607   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
 46 47  1  6
 46 29  1  0
 34 33  1  6
 29 30  1  1
 29 24  1  0
 10 11  1  0
 19  7  1  0
 11 12  1  0
 14 15  1  0
 44 37  1  0
 34  6  1  0
  6  5  1  0
 35 36  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 14  2  0
 37 35  1  0
 11 13  2  0
 46 52  1  0
 44 45  1  6
 44 46  1  0
 37 38  1  6
 52 41  1  0
  7  8  1  1
 37 39  1  0
 24 25  1  0
 24 19  1  0
 19 20  1  0
 41 39  1  0
 20 21  1  0
  7  9  1  0
 21 22  1  0
 52 51  1  0
 21 23  2  0
  7  6  1  0
 47 48  1  0
 49 48  1  0
 51 49  1  0
  9 10  1  0
  5  3  1  0
 49 50  2  0
  3  2  1  0
 44 43  1  0
  2  1  1  0
 34 29  1  0
  3  4  2  0
 41 43  1  0
 25 26  1  0
  9 14  1  0
 26 27  1  0
 39 40  1  0
 26 28  2  0
 30 31  1  0
 34 35  1  0
 33 31  1  0
 41 42  1  6
 31 32  2  0
 24 75  1  6
 19 71  1  1
  9 64  1  6
 35 79  1  1
 36 80  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  1
 52 94  1  1
 39 82  1  6
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₂O₁₇

Average Mass

734.7040 Da

Monoisotopic Mass

734.24220 Da

IUPAC Name

(S)-[(1R,2S,7S,8R,10R,11S,12R,13R,14R,15R,16R,17R,21S)-16,17-bis(acetyloxy)-10,11,12,21-tetrahydroxy-8,15-dimethyl-5,19-dioxo-14-(2-oxobutyl)-4,18,20-trioxahexacyclo[11.4.3.1^{8,11}.0^{1,13}.0^{2,7}.0^{2,10}]henicosan-15-yl](furan-3-yl)methyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@]2(O[H])[C@@]([H])(O[H])[C@@]34OC(=O)O[C@@]3([C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@](C([H])([H])[H])([C@]([H])(OC(=O)C([H])([H])[H])C3=C([H])OC([H])=C3[H])[C@@]4([H])C([H])([H])C(=O)C([H])([H])C([H])([H])[H])[C@]34C([H])([H])OC(=O)C([H])([H])[C@@]3([H])[C@@]1(C([H])([H])[H])C([H])([H])[C@]24O[H]

InChI Identifier

InChI=1S/C35H42O17/c1-7-19(39)10-21-30(6,23(48-15(2)36)18-8-9-46-12-18)24(49-16(3)37)25(50-17(4)38)35-31-14-47-22(40)11-20(31)29(5)13-32(31,44)33(45,26(29)41)27(42)34(21,35)51-28(43)52-35/h8-9,12,20-21,23-27,41-42,44-45H,7,10-11,13-14H2,1-6H3/t20-,21+,23+,24-,25+,26-,27+,29+,30+,31+,32+,33-,34+,35-/m0/s1

InChI Key

RTGCEOGPEMNGOQ-SOPVISEYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chukrasia tabularis var. velutina	JEOL database	Liu, J., et al, Chem. Pharm. Bull. 60, 195 (2012)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.08	ALOGPS
logP	-1.1	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	11.72	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	251.86 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	163.85 m³·mol⁻¹	ChemAxon
Polarizability	68.78 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Liu, J., et al. (2012). Liu, J., et al, Chem. Pharm. Bull. 60, 195 (2012). Chem. Pharm. Bull..

Showing NP-Card for chuktabrin J (NP0041151)

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Structure for NP0041151 (chuktabrin J)

3D Structure for NP0041151 (chuktabrin J)