NP-MRD: Showing NP-Card for Bishomopalytoxin (NP0006355)

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Record Information

Version

2.0

Created at

2020-12-09 03:23:33 UTC

Updated at

2021-07-15 16:54:33 UTC

NP-MRD ID

NP0006355

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bishomopalytoxin

Provided By

NPAtlas

Description

Bishomopalytoxin is found in Microcystis sp. Based on a literature review very few articles have been published on Bishomopalytoxin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119043D          

415424  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307012119043D          

415424  0  0  0  0            999 V2000
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188415  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006355

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C(/[H])N([H])C(=O)[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@@]1([H])O[C@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]2([H])O[C@]3(O[C@]2(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C3([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])(O[H])C([H])([H])[C@@]2([H])O[C@@](O[H])(C([H])([H])[C@]([H])(O[H])[C@]([H])(C(\[H])=C(/[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[C@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@@]4([H])O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C(\[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C(\[H])=C(\[H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]5([H])O[C@]([H])(C(\[H])=C(\[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@@]6([H])O[C@@]7([H])C([H])([H])[C@]([H])(O[C@]7([H])C([H])([H])C([H])([H])[C@@]7([H])O[C@]([H])(C([H])([H])N([H])[H])C([H])([H])[C@@]7([H])O[H])C6([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C3([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C131H227N3O54/c1-64(31-35-83(145)110(160)105(155)70(7)49-95-113(163)119(169)112(162)93(182-95)38-37-78(140)84(146)53-75-52-76-55-94(180-75)92(179-76)40-39-91-87(149)54-77(63-132)181-91)25-23-30-80(142)107(157)79(141)28-19-13-17-27-72(137)50-96-114(164)120(170)115(165)99(183-96)57-86(148)85(147)56-97-109(159)89(151)59-98(184-97)108(158)82(144)36-34-71(136)33-32-67(4)90(152)62-131(178)127(176)125(175)117(167)101(186-131)51-73(138)26-16-10-9-11-20-42-130-61-66(3)60-129(8,188-130)102(187-130)46-65(2)24-15-12-18-29-81(143)111(161)118(168)122(172)124(174)126-123(173)121(171)116(166)100(185-126)58-88(150)104(154)68(5)47-74(139)48-69(6)106(156)128(177)134-44-41-103(153)133-43-21-14-22-45-135/h13,17,19,23,25,27,32-33,37-38,41,44,47,65-67,69-102,104-127,135-152,154-176,178H,1,9-12,14-16,18,20-22,24,26,28-31,34-36,39-40,42-43,45-46,48-63,132H2,2-8H3,(H,133,153)(H,134,177)/b19-13+,25-23-,27-17-,33-32+,38-37-,44-41+,68-47+/t65-,66-,67-,69+,70+,71+,72+,73-,74-,75-,76+,77-,78+,79+,80+,81+,82+,83-,84+,85+,86+,87+,88-,89+,90-,91+,92+,93+,94-,95+,96-,97+,98-,99+,100+,101+,102+,104+,105+,106-,107-,108+,109-,110+,111-,112+,113-,114-,115+,116-,117-,118-,119-,120+,121+,122+,123-,124-,125+,126-,127+,129+,130-,131-/m0/s1

> <INCHI_KEY>
LJQIHGIMMFWMEN-VXCGPZBCSA-N

> <FORMULA>
C131H227N3O54

> <MOLECULAR_WEIGHT>
2708.224

> <EXACT_MASS>
2706.510893801

> <JCHEM_ACCEPTOR_COUNT>
55

> <JCHEM_ATOM_COUNT>
415

> <JCHEM_AVERAGE_POLARIZABILITY>
283.2138175676557

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
45

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-2,8,9,10,17,18,19-heptahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1E)-2-[(5-hydroxypentyl)carbamoyl]eth-1-en-1-yl]-3,7-dimethyldec-6-enamide

> <JCHEM_LOGP>
-11.278471551293327

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.274622489194234

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.92648550630496

> <JCHEM_PKA_STRONGEST_BASIC>
9.171414532048903

> <JCHEM_POLAR_SURFACE_AREA>
1026.1800000000005

> <JCHEM_REFRACTIVITY>
676.9480000000011

> <JCHEM_ROTATABLE_BOND_COUNT>
82

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-2,8,9,10,17,18,19-heptahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1E)-2-[(5-hydroxypentyl)carbamoyl]eth-1-en-1-yl]-3,7-dimethyldec-6-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

415424  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.493  -7.808  -7.079  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.542  -6.633  -7.038  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.607  -5.172  -6.985  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.546  -4.479  -7.335  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.281  -5.050  -7.783  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.127  -4.646  -6.871  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.038  -5.139  -7.357  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.218  -3.283  -6.362  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.347  -3.030  -5.316  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.247  -2.121  -7.310  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.011  -1.803  -7.761  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.965  -1.023  -6.581  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.191   0.246  -7.253  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.718   1.401  -6.731  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.945   2.660  -7.395  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.516   3.780  -6.929  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.730   3.817  -5.633  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.571   3.464  -6.081  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.615   5.254  -5.205  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.118   5.569  -3.959  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.316   5.079  -2.769  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.886   6.020  -1.960  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.488   5.684  -0.685  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.544   5.219   0.457  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.275   6.369   0.597  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.516   5.100   1.632  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.659   5.402   2.762  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.819   3.619   1.931  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.816   3.493   3.021  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.105   3.954   2.740  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.992   2.932   2.560  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.145   2.913   3.537  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.729   1.565   3.424  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.354   3.731   3.082  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.312   5.044   3.045  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.511   3.248   3.908  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.324   3.475   5.364  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.245   4.836   5.871  0.00  0.00           C+0
HETATM   39  O   UNK     0      -9.400   5.612   5.538  0.00  0.00           O+0
HETATM   40  C   UNK     0      -7.020   5.631   5.828  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.840   5.347   6.381  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.662   6.277   6.266  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.174   6.695   7.612  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.012   7.518   5.437  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.812   8.349   5.561  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.979   7.072   3.984  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.458   7.917   2.926  0.00  0.00           C+0
HETATM   48  O   UNK     0      -6.851   8.174   3.083  0.00  0.00           O+0
HETATM   49  O   UNK     0      -5.222   7.341   1.660  0.00  0.00           O+0
HETATM   50  C   UNK     0      -6.261   7.767   0.809  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.914   7.174  -0.560  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.712   5.677  -0.403  0.00  0.00           C+0
HETATM   53  O   UNK     0      -6.841   5.077  -0.005  0.00  0.00           O+0
HETATM   54  C   UNK     0      -4.998   5.115  -1.610  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.663   3.665  -1.236  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.698   3.040  -2.228  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.167   1.761  -1.572  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.981   1.209  -2.287  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.340  -0.009  -1.597  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.166  -0.470  -2.390  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.032   0.365  -2.412  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.970  -0.189  -3.458  0.00  0.00           C+0
HETATM   63  C   UNK     0       2.845   0.845  -4.086  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.441   0.893  -5.579  0.00  0.00           C+0
HETATM   65  C   UNK     0       2.792   2.222  -3.501  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.220   2.086  -2.042  0.00  0.00           C+0
HETATM   67  C   UNK     0       2.469   3.309  -1.286  0.00  0.00           C+0
HETATM   68  O   UNK     0       0.936   1.695  -2.267  0.00  0.00           O+0
HETATM   69  C   UNK     0       2.992   0.867  -1.550  0.00  0.00           C+0
HETATM   70  C   UNK     0       3.852   1.159  -0.355  0.00  0.00           C+0
HETATM   71  C   UNK     0       4.853   0.020  -0.151  0.00  0.00           C+0
HETATM   72  C   UNK     0       5.763  -0.138  -1.337  0.00  0.00           C+0
HETATM   73  C   UNK     0       5.740   0.187   1.070  0.00  0.00           C+0
HETATM   74  C   UNK     0       6.811  -0.872   1.013  0.00  0.00           C+0
HETATM   75  C   UNK     0       7.804  -0.937   2.064  0.00  0.00           C+0
HETATM   76  C   UNK     0       7.708  -1.502   3.400  0.00  0.00           C+0
HETATM   77  C   UNK     0       7.614  -3.047   3.362  0.00  0.00           C+0
HETATM   78  C   UNK     0       7.787  -3.745   4.633  0.00  0.00           C+0
HETATM   79  O   UNK     0       9.083  -3.357   5.112  0.00  0.00           O+0
HETATM   80  C   UNK     0       6.855  -3.618   5.758  0.00  0.00           C+0
HETATM   81  O   UNK     0       7.254  -4.400   6.839  0.00  0.00           O+0
HETATM   82  C   UNK     0       5.432  -3.981   5.464  0.00  0.00           C+0
HETATM   83  O   UNK     0       4.633  -3.660   6.511  0.00  0.00           O+0
HETATM   84  C   UNK     0       5.172  -5.381   5.077  0.00  0.00           C+0
HETATM   85  O   UNK     0       5.980  -5.888   4.039  0.00  0.00           O+0
HETATM   86  C   UNK     0       5.085  -6.437   6.125  0.00  0.00           C+0
HETATM   87  O   UNK     0       4.542  -7.565   5.415  0.00  0.00           O+0
HETATM   88  C   UNK     0       3.954  -6.075   7.126  0.00  0.00           C+0
HETATM   89  O   UNK     0       2.891  -5.642   6.374  0.00  0.00           O+0
HETATM   90  C   UNK     0       1.628  -6.061   6.809  0.00  0.00           C+0
HETATM   91  C   UNK     0       0.658  -5.355   5.967  0.00  0.00           C+0
HETATM   92  C   UNK     0      -0.788  -5.512   6.124  0.00  0.00           C+0
HETATM   93  O   UNK     0      -1.491  -4.865   5.049  0.00  0.00           O+0
HETATM   94  C   UNK     0      -1.371  -4.790   7.351  0.00  0.00           C+0
HETATM   95  O   UNK     0      -2.713  -5.334   7.446  0.00  0.00           O+0
HETATM   96  C   UNK     0      -1.708  -3.349   7.010  0.00  0.00           C+0
HETATM   97  C   UNK     0      -2.768  -3.071   6.050  0.00  0.00           C+0
HETATM   98  C   UNK     0      -1.105  -2.276   7.578  0.00  0.00           C+0
HETATM   99  C   UNK     0      -1.497  -0.906   7.174  0.00  0.00           C+0
HETATM  100  O   UNK     0      -2.776  -0.700   6.771  0.00  0.00           O+0
HETATM  101  C   UNK     0      -0.514  -0.182   6.324  0.00  0.00           C+0
HETATM  102  C   UNK     0       0.779   0.193   6.920  0.00  0.00           C+0
HETATM  103  C   UNK     0       1.640  -0.851   7.516  0.00  0.00           C+0
HETATM  104  C   UNK     0       1.520   1.033   5.877  0.00  0.00           C+0
HETATM  105  O   UNK     0       0.717   2.118   5.614  0.00  0.00           O+0
HETATM  106  C   UNK     0       1.798   0.297   4.613  0.00  0.00           C+0
HETATM  107  O   UNK     0       1.259   0.746   3.562  0.00  0.00           O+0
HETATM  108  N   UNK     0       2.607  -0.818   4.563  0.00  0.00           N+0
HETATM  109  C   UNK     0       3.054  -1.643   3.553  0.00  0.00           C+0
HETATM  110  C   UNK     0       2.815  -2.949   3.389  0.00  0.00           C+0
HETATM  111  C   UNK     0       3.407  -3.625   2.280  0.00  0.00           C+0
HETATM  112  O   UNK     0       4.116  -2.997   1.442  0.00  0.00           O+0
HETATM  113  N   UNK     0       3.301  -5.026   2.012  0.00  0.00           N+0
HETATM  114  C   UNK     0       4.034  -5.614   0.917  0.00  0.00           C+0
HETATM  115  C   UNK     0       3.851  -7.093   0.762  0.00  0.00           C+0
HETATM  116  C   UNK     0       4.795  -7.604  -0.329  0.00  0.00           C+0
HETATM  117  C   UNK     0       4.616  -9.052  -0.621  0.00  0.00           C+0
HETATM  118  C   UNK     0       4.839  -9.900   0.610  0.00  0.00           C+0
HETATM  119  O   UNK     0       4.685 -11.257   0.294  0.00  0.00           O+0
HETATM  120  C   UNK     0       1.538  -6.117   8.263  0.00  0.00           C+0
HETATM  121  O   UNK     0       1.798  -4.923   8.933  0.00  0.00           O+0
HETATM  122  C   UNK     0       2.516  -7.204   8.753  0.00  0.00           C+0
HETATM  123  O   UNK     0       1.765  -8.404   8.802  0.00  0.00           O+0
HETATM  124  C   UNK     0       3.647  -7.407   7.821  0.00  0.00           C+0
HETATM  125  O   UNK     0       4.764  -7.757   8.554  0.00  0.00           O+0
HETATM  126  O   UNK     0       1.810   0.104  -1.161  0.00  0.00           O+0
HETATM  127  C   UNK     0      -6.157   9.278   0.646  0.00  0.00           C+0
HETATM  128  O   UNK     0      -5.301   9.537  -0.452  0.00  0.00           O+0
HETATM  129  C   UNK     0      -5.678  10.080   1.775  0.00  0.00           C+0
HETATM  130  O   UNK     0      -6.682  10.807   2.413  0.00  0.00           O+0
HETATM  131  C   UNK     0      -4.874   9.288   2.806  0.00  0.00           C+0
HETATM  132  O   UNK     0      -4.844  10.011   4.008  0.00  0.00           O+0
HETATM  133  C   UNK     0      -4.447   1.566   2.432  0.00  0.00           C+0
HETATM  134  C   UNK     0      -3.689   1.225   3.677  0.00  0.00           C+0
HETATM  135  O   UNK     0      -3.104  -0.037   3.520  0.00  0.00           O+0
HETATM  136  C   UNK     0      -2.694   2.314   3.913  0.00  0.00           C+0
HETATM  137  O   UNK     0      -2.850   2.664   5.287  0.00  0.00           O+0
HETATM  138  C   UNK     0      -1.748   7.039  -2.715  0.00  0.00           C+0
HETATM  139  O   UNK     0      -2.346   7.867  -1.787  0.00  0.00           O+0
HETATM  140  C   UNK     0      -0.823   7.895  -3.587  0.00  0.00           C+0
HETATM  141  O   UNK     0      -1.446   8.297  -4.748  0.00  0.00           O+0
HETATM  142  C   UNK     0       0.380   7.085  -3.918  0.00  0.00           C+0
HETATM  143  O   UNK     0       1.448   7.359  -3.151  0.00  0.00           O+0
HETATM  144  C   UNK     0      -5.899  -6.669  -5.780  0.00  0.00           C+0
HETATM  145  C   UNK     0      -5.317  -5.778  -4.774  0.00  0.00           C+0
HETATM  146  C   UNK     0      -6.311  -5.405  -3.652  0.00  0.00           C+0
HETATM  147  O   UNK     0      -7.429  -4.819  -4.340  0.00  0.00           O+0
HETATM  148  C   UNK     0      -5.596  -4.227  -2.968  0.00  0.00           C+0
HETATM  149  O   UNK     0      -6.491  -3.417  -2.214  0.00  0.00           O+0
HETATM  150  C   UNK     0      -4.499  -4.642  -2.061  0.00  0.00           C+0
HETATM  151  O   UNK     0      -5.013  -5.237  -0.935  0.00  0.00           O+0
HETATM  152  C   UNK     0      -3.651  -3.448  -1.666  0.00  0.00           C+0
HETATM  153  C   UNK     0      -3.050  -2.882  -2.942  0.00  0.00           C+0
HETATM  154  C   UNK     0      -2.691  -3.738  -0.570  0.00  0.00           C+0
HETATM  155  C   UNK     0      -1.725  -4.831  -0.898  0.00  0.00           C+0
HETATM  156  O   UNK     0      -0.913  -4.588  -1.971  0.00  0.00           O+0
HETATM  157  C   UNK     0       0.258  -5.388  -1.990  0.00  0.00           C+0
HETATM  158  C   UNK     0       0.523  -5.690  -3.416  0.00  0.00           C+0
HETATM  159  C   UNK     0       1.588  -5.373  -4.112  0.00  0.00           C+0
HETATM  160  C   UNK     0       2.713  -4.628  -3.485  0.00  0.00           C+0
HETATM  161  O   UNK     0       3.645  -5.504  -2.957  0.00  0.00           O+0
HETATM  162  C   UNK     0       3.467  -3.742  -4.489  0.00  0.00           C+0
HETATM  163  O   UNK     0       3.939  -4.593  -5.484  0.00  0.00           O+0
HETATM  164  C   UNK     0       4.707  -3.217  -3.798  0.00  0.00           C+0
HETATM  165  C   UNK     0       5.543  -2.313  -4.642  0.00  0.00           C+0
HETATM  166  C   UNK     0       5.981  -3.037  -5.901  0.00  0.00           C+0
HETATM  167  C   UNK     0       6.951  -2.030  -6.617  0.00  0.00           C+0
HETATM  168  C   UNK     0       8.155  -2.033  -5.661  0.00  0.00           C+0
HETATM  169  C   UNK     0       7.566  -1.156  -4.584  0.00  0.00           C+0
HETATM  170  O   UNK     0       6.652  -1.940  -3.872  0.00  0.00           O+0
HETATM  171  C   UNK     0       6.864  -0.108  -5.406  0.00  0.00           C+0
HETATM  172  C   UNK     0       7.894   0.831  -5.978  0.00  0.00           C+0
HETATM  173  C   UNK     0       7.272   1.967  -6.779  0.00  0.00           C+0
HETATM  174  C   UNK     0       6.405   2.836  -5.878  0.00  0.00           C+0
HETATM  175  O   UNK     0       7.170   3.346  -4.868  0.00  0.00           O+0
HETATM  176  C   UNK     0       6.979   4.695  -4.745  0.00  0.00           C+0
HETATM  177  C   UNK     0       6.793   5.146  -3.322  0.00  0.00           C+0
HETATM  178  N   UNK     0       7.987   4.824  -2.508  0.00  0.00           N+0
HETATM  179  C   UNK     0       5.785   5.066  -5.585  0.00  0.00           C+0
HETATM  180  C   UNK     0       5.885   3.972  -6.668  0.00  0.00           C+0
HETATM  181  O   UNK     0       6.806   4.432  -7.605  0.00  0.00           O+0
HETATM  182  O   UNK     0       6.320  -0.818  -6.484  0.00  0.00           O+0
HETATM  183  C   UNK     0      -0.088  -6.689  -1.299  0.00  0.00           C+0
HETATM  184  O   UNK     0       0.969  -7.594  -1.480  0.00  0.00           O+0
HETATM  185  C   UNK     0      -0.185  -6.431   0.176  0.00  0.00           C+0
HETATM  186  O   UNK     0      -0.889  -7.434   0.866  0.00  0.00           O+0
HETATM  187  C   UNK     0      -0.945  -5.124   0.357  0.00  0.00           C+0
HETATM  188  O   UNK     0      -0.090  -4.042   0.582  0.00  0.00           O+0
HETATM  189  H   UNK     0      -3.610  -8.432  -7.395  0.00  0.00           H+0
HETATM  190  H   UNK     0      -5.306  -8.560  -6.849  0.00  0.00           H+0
HETATM  191  H   UNK     0      -5.524  -4.589  -6.742  0.00  0.00           H+0
HETATM  192  H   UNK     0      -3.688  -3.366  -7.270  0.00  0.00           H+0
HETATM  193  H   UNK     0      -2.355  -6.162  -7.722  0.00  0.00           H+0
HETATM  194  H   UNK     0      -2.059  -4.837  -8.851  0.00  0.00           H+0
HETATM  195  H   UNK     0      -1.334  -5.320  -5.930  0.00  0.00           H+0
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HETATM  197  H   UNK     0      -2.267  -3.235  -5.824  0.00  0.00           H+0
HETATM  198  H   UNK     0       0.573  -3.010  -5.689  0.00  0.00           H+0
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HETATM  204  H   UNK     0      -1.188   1.283  -5.802  0.00  0.00           H+0
HETATM  205  H   UNK     0      -2.511   2.699  -8.356  0.00  0.00           H+0
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HETATM  219  H   UNK     0      -0.867   3.137   2.256  0.00  0.00           H+0
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HETATM  225  H   UNK     0      -7.581   3.321   2.035  0.00  0.00           H+0
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HETATM  227  H   UNK     0      -9.421   3.793   3.534  0.00  0.00           H+0
HETATM  228  H   UNK     0      -8.705   2.158   3.675  0.00  0.00           H+0
HETATM  229  H   UNK     0      -7.430   2.912   5.777  0.00  0.00           H+0
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HETATM  232  H   UNK     0     -10.062   4.972   5.226  0.00  0.00           H+0
HETATM  233  H   UNK     0      -7.020   6.627   5.303  0.00  0.00           H+0
HETATM  234  H   UNK     0      -5.756   4.416   6.917  0.00  0.00           H+0
HETATM  235  H   UNK     0      -3.806   5.780   5.732  0.00  0.00           H+0
HETATM  236  H   UNK     0      -4.707   7.546   8.061  0.00  0.00           H+0
HETATM  237  H   UNK     0      -3.071   6.904   7.611  0.00  0.00           H+0
HETATM  238  H   UNK     0      -4.286   5.795   8.296  0.00  0.00           H+0
HETATM  239  H   UNK     0      -5.816   8.056   5.757  0.00  0.00           H+0
HETATM  240  H   UNK     0      -3.663   8.502   6.509  0.00  0.00           H+0
HETATM  241  H   UNK     0      -5.299   6.021   3.888  0.00  0.00           H+0
HETATM  242  H   UNK     0      -3.812   6.899   3.832  0.00  0.00           H+0
HETATM  243  H   UNK     0      -6.864   8.855   3.828  0.00  0.00           H+0
HETATM  244  H   UNK     0      -7.197   7.415   1.192  0.00  0.00           H+0
HETATM  245  H   UNK     0      -5.000   7.648  -0.875  0.00  0.00           H+0
HETATM  246  H   UNK     0      -6.750   7.363  -1.225  0.00  0.00           H+0
HETATM  247  H   UNK     0      -4.986   5.547   0.505  0.00  0.00           H+0
HETATM  248  H   UNK     0      -7.571   5.698   0.192  0.00  0.00           H+0
HETATM  249  H   UNK     0      -5.762   5.126  -2.422  0.00  0.00           H+0
HETATM  250  H   UNK     0      -4.085   5.629  -1.851  0.00  0.00           H+0
HETATM  251  H   UNK     0      -4.218   3.744  -0.223  0.00  0.00           H+0
HETATM  252  H   UNK     0      -5.592   3.090  -1.172  0.00  0.00           H+0
HETATM  253  H   UNK     0      -2.918   3.664  -2.582  0.00  0.00           H+0
HETATM  254  H   UNK     0      -4.352   2.765  -3.111  0.00  0.00           H+0
HETATM  255  H   UNK     0      -3.035   1.857  -0.524  0.00  0.00           H+0
HETATM  256  H   UNK     0      -4.043   1.036  -1.705  0.00  0.00           H+0
HETATM  257  H   UNK     0      -1.272   2.005  -2.486  0.00  0.00           H+0
HETATM  258  H   UNK     0      -2.362   0.802  -3.266  0.00  0.00           H+0
HETATM  259  H   UNK     0      -1.008   0.279  -0.571  0.00  0.00           H+0
HETATM  260  H   UNK     0      -2.081  -0.792  -1.486  0.00  0.00           H+0
HETATM  261  H   UNK     0      -0.544  -0.562  -3.456  0.00  0.00           H+0
HETATM  262  H   UNK     0       0.158  -1.502  -2.106  0.00  0.00           H+0
HETATM  263  H   UNK     0       2.516  -1.033  -3.077  0.00  0.00           H+0
HETATM  264  H   UNK     0       1.270  -0.648  -4.251  0.00  0.00           H+0
HETATM  265  H   UNK     0       3.925   0.565  -4.158  0.00  0.00           H+0
HETATM  266  H   UNK     0       1.343   0.963  -5.666  0.00  0.00           H+0
HETATM  267  H   UNK     0       2.704  -0.083  -6.059  0.00  0.00           H+0
HETATM  268  H   UNK     0       2.954   1.654  -6.134  0.00  0.00           H+0
HETATM  269  H   UNK     0       2.029   2.799  -4.012  0.00  0.00           H+0
HETATM  270  H   UNK     0       3.748   2.716  -3.457  0.00  0.00           H+0
HETATM  271  H   UNK     0       3.369   3.828  -1.731  0.00  0.00           H+0
HETATM  272  H   UNK     0       2.660   3.054  -0.220  0.00  0.00           H+0
HETATM  273  H   UNK     0       1.648   4.020  -1.312  0.00  0.00           H+0
HETATM  274  H   UNK     0       3.491   0.322  -2.282  0.00  0.00           H+0
HETATM  275  H   UNK     0       4.451   2.079  -0.465  0.00  0.00           H+0
HETATM  276  H   UNK     0       3.194   1.194   0.522  0.00  0.00           H+0
HETATM  277  H   UNK     0       4.235  -0.891  -0.109  0.00  0.00           H+0
HETATM  278  H   UNK     0       6.157  -1.192  -1.285  0.00  0.00           H+0
HETATM  279  H   UNK     0       5.326  -0.033  -2.318  0.00  0.00           H+0
HETATM  280  H   UNK     0       6.632   0.564  -1.321  0.00  0.00           H+0
HETATM  281  H   UNK     0       6.290   1.167   0.903  0.00  0.00           H+0
HETATM  282  H   UNK     0       5.224   0.321   2.004  0.00  0.00           H+0
HETATM  283  H   UNK     0       6.410  -1.857   0.678  0.00  0.00           H+0
HETATM  284  H   UNK     0       7.418  -0.576   0.065  0.00  0.00           H+0
HETATM  285  H   UNK     0       8.158   0.174   2.256  0.00  0.00           H+0
HETATM  286  H   UNK     0       8.813  -1.339   1.633  0.00  0.00           H+0
HETATM  287  H   UNK     0       6.896  -1.083   4.040  0.00  0.00           H+0
HETATM  288  H   UNK     0       8.669  -1.296   3.946  0.00  0.00           H+0
HETATM  289  H   UNK     0       6.732  -3.318   2.765  0.00  0.00           H+0
HETATM  290  H   UNK     0       8.486  -3.332   2.686  0.00  0.00           H+0
HETATM  291  H   UNK     0       7.993  -4.842   4.359  0.00  0.00           H+0
HETATM  292  H   UNK     0       9.748  -3.563   4.412  0.00  0.00           H+0
HETATM  293  H   UNK     0       6.847  -2.548   6.085  0.00  0.00           H+0
HETATM  294  H   UNK     0       7.785  -5.196   6.577  0.00  0.00           H+0
HETATM  295  H   UNK     0       5.092  -3.314   4.608  0.00  0.00           H+0
HETATM  296  H   UNK     0       5.181  -3.295   7.233  0.00  0.00           H+0
HETATM  297  H   UNK     0       4.132  -5.386   4.593  0.00  0.00           H+0
HETATM  298  H   UNK     0       6.098  -6.870   4.102  0.00  0.00           H+0
HETATM  299  H   UNK     0       5.979  -6.762   6.612  0.00  0.00           H+0
HETATM  300  H   UNK     0       5.046  -8.398   5.669  0.00  0.00           H+0
HETATM  301  H   UNK     0       4.373  -5.438   7.880  0.00  0.00           H+0
HETATM  302  H   UNK     0       1.558  -7.167   6.455  0.00  0.00           H+0
HETATM  303  H   UNK     0       0.913  -4.226   5.900  0.00  0.00           H+0
HETATM  304  H   UNK     0       0.898  -5.663   4.890  0.00  0.00           H+0
HETATM  305  H   UNK     0      -1.162  -6.529   6.149  0.00  0.00           H+0
HETATM  306  H   UNK     0      -1.631  -5.488   4.302  0.00  0.00           H+0
HETATM  307  H   UNK     0      -0.909  -4.931   8.284  0.00  0.00           H+0
HETATM  308  H   UNK     0      -2.969  -5.699   6.574  0.00  0.00           H+0
HETATM  309  H   UNK     0      -2.537  -2.396   5.238  0.00  0.00           H+0
HETATM  310  H   UNK     0      -3.252  -3.970   5.570  0.00  0.00           H+0
HETATM  311  H   UNK     0      -3.681  -2.648   6.606  0.00  0.00           H+0
HETATM  312  H   UNK     0      -0.357  -2.470   8.320  0.00  0.00           H+0
HETATM  313  H   UNK     0      -1.446  -0.327   8.193  0.00  0.00           H+0
HETATM  314  H   UNK     0      -2.991   0.278   6.910  0.00  0.00           H+0
HETATM  315  H   UNK     0      -0.975   0.772   5.934  0.00  0.00           H+0
HETATM  316  H   UNK     0      -0.287  -0.788   5.391  0.00  0.00           H+0
HETATM  317  H   UNK     0       0.556   0.949   7.745  0.00  0.00           H+0
HETATM  318  H   UNK     0       1.371  -0.968   8.641  0.00  0.00           H+0
HETATM  319  H   UNK     0       2.679  -0.438   7.621  0.00  0.00           H+0
HETATM  320  H   UNK     0       1.583  -1.878   7.146  0.00  0.00           H+0
HETATM  321  H   UNK     0       2.458   1.424   6.347  0.00  0.00           H+0
HETATM  322  H   UNK     0       1.143   2.692   4.914  0.00  0.00           H+0
HETATM  323  H   UNK     0       3.017  -1.126   5.529  0.00  0.00           H+0
HETATM  324  H   UNK     0       3.681  -1.210   2.769  0.00  0.00           H+0
HETATM  325  H   UNK     0       2.190  -3.430   4.107  0.00  0.00           H+0
HETATM  326  H   UNK     0       2.712  -5.600   2.599  0.00  0.00           H+0
HETATM  327  H   UNK     0       3.787  -5.132  -0.068  0.00  0.00           H+0
HETATM  328  H   UNK     0       5.131  -5.449   1.100  0.00  0.00           H+0
HETATM  329  H   UNK     0       2.824  -7.370   0.486  0.00  0.00           H+0
HETATM  330  H   UNK     0       4.143  -7.592   1.734  0.00  0.00           H+0
HETATM  331  H   UNK     0       5.829  -7.454   0.112  0.00  0.00           H+0
HETATM  332  H   UNK     0       4.747  -7.015  -1.237  0.00  0.00           H+0
HETATM  333  H   UNK     0       5.389  -9.347  -1.373  0.00  0.00           H+0
HETATM  334  H   UNK     0       3.611  -9.216  -1.080  0.00  0.00           H+0
HETATM  335  H   UNK     0       5.860  -9.697   0.964  0.00  0.00           H+0
HETATM  336  H   UNK     0       4.119  -9.576   1.358  0.00  0.00           H+0
HETATM  337  H   UNK     0       3.861 -11.320  -0.291  0.00  0.00           H+0
HETATM  338  H   UNK     0       0.555  -6.475   8.683  0.00  0.00           H+0
HETATM  339  H   UNK     0       1.901  -4.224   8.230  0.00  0.00           H+0
HETATM  340  H   UNK     0       2.799  -6.952   9.800  0.00  0.00           H+0
HETATM  341  H   UNK     0       1.277  -8.512   7.936  0.00  0.00           H+0
HETATM  342  H   UNK     0       3.419  -8.106   6.984  0.00  0.00           H+0
HETATM  343  H   UNK     0       4.599  -8.653   8.992  0.00  0.00           H+0
HETATM  344  H   UNK     0      -7.198   9.607   0.389  0.00  0.00           H+0
HETATM  345  H   UNK     0      -4.380   9.498  -0.036  0.00  0.00           H+0
HETATM  346  H   UNK     0      -4.954  10.876   1.414  0.00  0.00           H+0
HETATM  347  H   UNK     0      -6.591  11.778   2.335  0.00  0.00           H+0
HETATM  348  H   UNK     0      -3.838   9.225   2.433  0.00  0.00           H+0
HETATM  349  H   UNK     0      -4.065  10.623   4.049  0.00  0.00           H+0
HETATM  350  H   UNK     0      -3.903   1.366   1.510  0.00  0.00           H+0
HETATM  351  H   UNK     0      -5.309   0.818   2.407  0.00  0.00           H+0
HETATM  352  H   UNK     0      -4.461   1.129   4.494  0.00  0.00           H+0
HETATM  353  H   UNK     0      -3.707  -0.748   3.923  0.00  0.00           H+0
HETATM  354  H   UNK     0      -1.665   1.878   3.838  0.00  0.00           H+0
HETATM  355  H   UNK     0      -3.794   2.596   5.566  0.00  0.00           H+0
HETATM  356  H   UNK     0      -2.469   6.533  -3.326  0.00  0.00           H+0
HETATM  357  H   UNK     0      -2.698   8.653  -2.324  0.00  0.00           H+0
HETATM  358  H   UNK     0      -0.498   8.743  -2.950  0.00  0.00           H+0
HETATM  359  H   UNK     0      -0.972   9.128  -5.052  0.00  0.00           H+0
HETATM  360  H   UNK     0       0.654   7.318  -4.995  0.00  0.00           H+0
HETATM  361  H   UNK     0       1.420   8.266  -2.792  0.00  0.00           H+0
HETATM  362  H   UNK     0      -5.731  -7.693  -5.568  0.00  0.00           H+0
HETATM  363  H   UNK     0      -6.655  -6.324  -6.444  0.00  0.00           H+0
HETATM  364  H   UNK     0      -4.804  -4.904  -5.136  0.00  0.00           H+0
HETATM  365  H   UNK     0      -4.486  -6.341  -4.182  0.00  0.00           H+0
HETATM  366  H   UNK     0      -6.545  -6.161  -2.992  0.00  0.00           H+0
HETATM  367  H   UNK     0      -7.251  -3.862  -4.482  0.00  0.00           H+0
HETATM  368  H   UNK     0      -5.245  -3.559  -3.805  0.00  0.00           H+0
HETATM  369  H   UNK     0      -6.187  -2.491  -2.157  0.00  0.00           H+0
HETATM  370  H   UNK     0      -3.829  -5.440  -2.532  0.00  0.00           H+0
HETATM  371  H   UNK     0      -5.219  -4.532  -0.242  0.00  0.00           H+0
HETATM  372  H   UNK     0      -4.368  -2.683  -1.318  0.00  0.00           H+0
HETATM  373  H   UNK     0      -1.973  -2.710  -2.886  0.00  0.00           H+0
HETATM  374  H   UNK     0      -3.215  -3.560  -3.789  0.00  0.00           H+0
HETATM  375  H   UNK     0      -3.529  -1.938  -3.204  0.00  0.00           H+0
HETATM  376  H   UNK     0      -3.270  -4.061   0.312  0.00  0.00           H+0
HETATM  377  H   UNK     0      -2.095  -2.852  -0.279  0.00  0.00           H+0
HETATM  378  H   UNK     0      -2.349  -5.756  -1.081  0.00  0.00           H+0
HETATM  379  H   UNK     0       1.050  -4.836  -1.492  0.00  0.00           H+0
HETATM  380  H   UNK     0      -0.260  -6.234  -3.982  0.00  0.00           H+0
HETATM  381  H   UNK     0       1.686  -5.661  -5.164  0.00  0.00           H+0
HETATM  382  H   UNK     0       2.317  -3.950  -2.716  0.00  0.00           H+0
HETATM  383  H   UNK     0       4.335  -5.792  -3.562  0.00  0.00           H+0
HETATM  384  H   UNK     0       2.872  -2.936  -4.875  0.00  0.00           H+0
HETATM  385  H   UNK     0       3.602  -5.489  -5.361  0.00  0.00           H+0
HETATM  386  H   UNK     0       4.374  -2.730  -2.845  0.00  0.00           H+0
HETATM  387  H   UNK     0       5.347  -4.058  -3.454  0.00  0.00           H+0
HETATM  388  H   UNK     0       4.946  -1.447  -4.962  0.00  0.00           H+0
HETATM  389  H   UNK     0       5.127  -3.088  -6.622  0.00  0.00           H+0
HETATM  390  H   UNK     0       6.497  -3.960  -5.695  0.00  0.00           H+0
HETATM  391  H   UNK     0       7.186  -2.380  -7.603  0.00  0.00           H+0
HETATM  392  H   UNK     0       9.033  -1.608  -6.133  0.00  0.00           H+0
HETATM  393  H   UNK     0       8.348  -3.061  -5.263  0.00  0.00           H+0
HETATM  394  H   UNK     0       8.307  -0.763  -3.868  0.00  0.00           H+0
HETATM  395  H   UNK     0       6.144   0.459  -4.827  0.00  0.00           H+0
HETATM  396  H   UNK     0       8.536   1.291  -5.207  0.00  0.00           H+0
HETATM  397  H   UNK     0       8.587   0.246  -6.669  0.00  0.00           H+0
HETATM  398  H   UNK     0       8.061   2.594  -7.203  0.00  0.00           H+0
HETATM  399  H   UNK     0       6.629   1.640  -7.605  0.00  0.00           H+0
HETATM  400  H   UNK     0       5.592   2.229  -5.413  0.00  0.00           H+0
HETATM  401  H   UNK     0       7.867   5.280  -5.135  0.00  0.00           H+0
HETATM  402  H   UNK     0       6.678   6.241  -3.220  0.00  0.00           H+0
HETATM  403  H   UNK     0       5.870   4.736  -2.840  0.00  0.00           H+0
HETATM  404  H   UNK     0       8.055   5.518  -1.718  0.00  0.00           H+0
HETATM  405  H   UNK     0       8.826   4.740  -3.061  0.00  0.00           H+0
HETATM  406  H   UNK     0       5.856   6.071  -6.011  0.00  0.00           H+0
HETATM  407  H   UNK     0       4.830   4.847  -5.064  0.00  0.00           H+0
HETATM  408  H   UNK     0       4.880   3.765  -7.079  0.00  0.00           H+0
HETATM  409  H   UNK     0       6.563   5.392  -7.798  0.00  0.00           H+0
HETATM  410  H   UNK     0      -1.013  -7.088  -1.760  0.00  0.00           H+0
HETATM  411  H   UNK     0       0.898  -8.237  -0.702  0.00  0.00           H+0
HETATM  412  H   UNK     0       0.825  -6.255   0.577  0.00  0.00           H+0
HETATM  413  H   UNK     0      -0.848  -7.195   1.820  0.00  0.00           H+0
HETATM  414  H   UNK     0      -1.664  -5.224   1.169  0.00  0.00           H+0
HETATM  415  H   UNK     0      -0.602  -3.313   1.038  0.00  0.00           H+0
CONECT    1    2  189  190                                                  
CONECT    2    1    3  144                                                  
CONECT    3    2    4  191                                                  
CONECT    4    3    5  192                                                  
CONECT    5    4    6  193  194                                             
CONECT    6    5    7    8  195                                             
CONECT    7    6  196                                                       
CONECT    8    6    9   10  197                                             
CONECT    9    8  198                                                       
CONECT   10    8   11   12  199                                             
CONECT   11   10  200                                                       
CONECT   12   10   13  201  202                                             
CONECT   13   12   14  203                                                  
CONECT   14   13   15  204                                                  
CONECT   15   14   16  205                                                  
CONECT   16   15   17  206                                                  
CONECT   17   16   18   19  207                                             
CONECT   18   17  208                                                       
CONECT   19   17   20  209  210                                             
CONECT   20   19   21  142  211                                             
CONECT   21   20   22                                                       
CONECT   22   21   23  138  212                                             
CONECT   23   22   24  213  214                                             
CONECT   24   23   25   26  215                                             
CONECT   25   24  216                                                       
CONECT   26   24   27   28  217                                             
CONECT   27   26  218                                                       
CONECT   28   26   29  219  220                                             
CONECT   29   28   30  136  221                                             
CONECT   30   29   31                                                       
CONECT   31   30   32  133  222                                             
CONECT   32   31   33   34  223                                             
CONECT   33   32  224                                                       
CONECT   34   32   35   36  225                                             
CONECT   35   34  226                                                       
CONECT   36   34   37  227  228                                             
CONECT   37   36   38  229  230                                             
CONECT   38   37   39   40  231                                             
CONECT   39   38  232                                                       
CONECT   40   38   41  233                                                  
CONECT   41   40   42  234                                                  
CONECT   42   41   43   44  235                                             
CONECT   43   42  236  237  238                                             
CONECT   44   42   45   46  239                                             
CONECT   45   44  240                                                       
CONECT   46   44   47  241  242                                             
CONECT   47   46   48   49  131                                             
CONECT   48   47  243                                                       
CONECT   49   47   50                                                       
CONECT   50   49   51  127  244                                             
CONECT   51   50   52  245  246                                             
CONECT   52   51   53   54  247                                             
CONECT   53   52  248                                                       
CONECT   54   52   55  249  250                                             
CONECT   55   54   56  251  252                                             
CONECT   56   55   57  253  254                                             
CONECT   57   56   58  255  256                                             
CONECT   58   57   59  257  258                                             
CONECT   59   58   60  259  260                                             
CONECT   60   59   61  261  262                                             
CONECT   61   60   62   68  126                                             
CONECT   62   61   63  263  264                                             
CONECT   63   62   64   65  265                                             
CONECT   64   63  266  267  268                                             
CONECT   65   63   66  269  270                                             
CONECT   66   65   67   68   69                                             
CONECT   67   66  271  272  273                                             
CONECT   68   66   61                                                       
CONECT   69   66   70  126  274                                             
CONECT   70   69   71  275  276                                             
CONECT   71   70   72   73  277                                             
CONECT   72   71  278  279  280                                             
CONECT   73   71   74  281  282                                             
CONECT   74   73   75  283  284                                             
CONECT   75   74   76  285  286                                             
CONECT   76   75   77  287  288                                             
CONECT   77   76   78  289  290                                             
CONECT   78   77   79   80  291                                             
CONECT   79   78  292                                                       
CONECT   80   78   81   82  293                                             
CONECT   81   80  294                                                       
CONECT   82   80   83   84  295                                             
CONECT   83   82  296                                                       
CONECT   84   82   85   86  297                                             
CONECT   85   84  298                                                       
CONECT   86   84   87   88  299                                             
CONECT   87   86  300                                                       
CONECT   88   86   89  124  301                                             
CONECT   89   88   90                                                       
CONECT   90   89   91  120  302                                             
CONECT   91   90   92  303  304                                             
CONECT   92   91   93   94  305                                             
CONECT   93   92  306                                                       
CONECT   94   92   95   96  307                                             
CONECT   95   94  308                                                       
CONECT   96   94   97   98                                                  
CONECT   97   96  309  310  311                                             
CONECT   98   96   99  312                                                  
CONECT   99   98  100  101  313                                             
CONECT  100   99  314                                                       
CONECT  101   99  102  315  316                                             
CONECT  102  101  103  104  317                                             
CONECT  103  102  318  319  320                                             
CONECT  104  102  105  106  321                                             
CONECT  105  104  322                                                       
CONECT  106  104  107  108                                                  
CONECT  107  106                                                            
CONECT  108  106  109  323                                                  
CONECT  109  108  110  324                                                  
CONECT  110  109  111  325                                                  
CONECT  111  110  112  113                                                  
CONECT  112  111                                                            
CONECT  113  111  114  326                                                  
CONECT  114  113  115  327  328                                             
CONECT  115  114  116  329  330                                             
CONECT  116  115  117  331  332                                             
CONECT  117  116  118  333  334                                             
CONECT  118  117  119  335  336                                             
CONECT  119  118  337                                                       
CONECT  120   90  121  122  338                                             
CONECT  121  120  339                                                       
CONECT  122  120  123  124  340                                             
CONECT  123  122  341                                                       
CONECT  124  122  125   88  342                                             
CONECT  125  124  343                                                       
CONECT  126   69   61                                                       
CONECT  127   50  128  129  344                                             
CONECT  128  127  345                                                       
CONECT  129  127  130  131  346                                             
CONECT  130  129  347                                                       
CONECT  131  129  132   47  348                                             
CONECT  132  131  349                                                       
CONECT  133   31  134  350  351                                             
CONECT  134  133  135  136  352                                             
CONECT  135  134  353                                                       
CONECT  136  134  137   29  354                                             
CONECT  137  136  355                                                       
CONECT  138   22  139  140  356                                             
CONECT  139  138  357                                                       
CONECT  140  138  141  142  358                                             
CONECT  141  140  359                                                       
CONECT  142  140  143   20  360                                             
CONECT  143  142  361                                                       
CONECT  144    2  145  362  363                                             
CONECT  145  144  146  364  365                                             
CONECT  146  145  147  148  366                                             
CONECT  147  146  367                                                       
CONECT  148  146  149  150  368                                             
CONECT  149  148  369                                                       
CONECT  150  148  151  152  370                                             
CONECT  151  150  371                                                       
CONECT  152  150  153  154  372                                             
CONECT  153  152  373  374  375                                             
CONECT  154  152  155  376  377                                             
CONECT  155  154  156  187  378                                             
CONECT  156  155  157                                                       
CONECT  157  156  158  183  379                                             
CONECT  158  157  159  380                                                  
CONECT  159  158  160  381                                                  
CONECT  160  159  161  162  382                                             
CONECT  161  160  383                                                       
CONECT  162  160  163  164  384                                             
CONECT  163  162  385                                                       
CONECT  164  162  165  386  387                                             
CONECT  165  164  166  170  388                                             
CONECT  166  165  167  389  390                                             
CONECT  167  166  168  182  391                                             
CONECT  168  167  169  392  393                                             
CONECT  169  168  170  171  394                                             
CONECT  170  169  165                                                       
CONECT  171  169  172  182  395                                             
CONECT  172  171  173  396  397                                             
CONECT  173  172  174  398  399                                             
CONECT  174  173  175  180  400                                             
CONECT  175  174  176                                                       
CONECT  176  175  177  179  401                                             
CONECT  177  176  178  402  403                                             
CONECT  178  177  404  405                                                  
CONECT  179  176  180  406  407                                             
CONECT  180  179  181  174  408                                             
CONECT  181  180  409                                                       
CONECT  182  171  167                                                       
CONECT  183  157  184  185  410                                             
CONECT  184  183  411                                                       
CONECT  185  183  186  187  412                                             
CONECT  186  185  413                                                       
CONECT  187  185  188  155  414                                             
CONECT  188  187  415                                                       
CONECT  189    1                                                            
CONECT  190    1                                                            
CONECT  191    3                                                            
CONECT  192    4                                                            
CONECT  193    5                                                            
CONECT  194    5                                                            
CONECT  195    6                                                            
CONECT  196    7                                                            
CONECT  197    8                                                            
CONECT  198    9                                                            
CONECT  199   10                                                            
CONECT  200   11                                                            
CONECT  201   12                                                            
CONECT  202   12                                                            
CONECT  203   13                                                            
CONECT  204   14                                                            
CONECT  205   15                                                            
CONECT  206   16                                                            
CONECT  207   17                                                            
CONECT  208   18                                                            
CONECT  209   19                                                            
CONECT  210   19                                                            
CONECT  211   20                                                            
CONECT  212   22                                                            
CONECT  213   23                                                            
CONECT  214   23                                                            
CONECT  215   24                                                            
CONECT  216   25                                                            
CONECT  217   26                                                            
CONECT  218   27                                                            
CONECT  219   28                                                            
CONECT  220   28                                                            
CONECT  221   29                                                            
CONECT  222   31                                                            
CONECT  223   32                                                            
CONECT  224   33                                                            
CONECT  225   34                                                            
CONECT  226   35                                                            
CONECT  227   36                                                            
CONECT  228   36                                                            
CONECT  229   37                                                            
CONECT  230   37                                                            
CONECT  231   38                                                            
CONECT  232   39                                                            
CONECT  233   40                                                            
CONECT  234   41                                                            
CONECT  235   42                                                            
CONECT  236   43                                                            
CONECT  237   43                                                            
CONECT  238   43                                                            
CONECT  239   44                                                            
CONECT  240   45                                                            
CONECT  241   46                                                            
CONECT  242   46                                                            
CONECT  243   48                                                            
CONECT  244   50                                                            
CONECT  245   51                                                            
CONECT  246   51                                                            
CONECT  247   52                                                            
CONECT  248   53                                                            
CONECT  249   54                                                            
CONECT  250   54                                                            
CONECT  251   55                                                            
CONECT  252   55                                                            
CONECT  253   56                                                            
CONECT  254   56                                                            
CONECT  255   57                                                            
CONECT  256   57                                                            
CONECT  257   58                                                            
CONECT  258   58                                                            
CONECT  259   59                                                            
CONECT  260   59                                                            
CONECT  261   60                                                            
CONECT  262   60                                                            
CONECT  263   62                                                            
CONECT  264   62                                                            
CONECT  265   63                                                            
CONECT  266   64                                                            
CONECT  267   64                                                            
CONECT  268   64                                                            
CONECT  269   65                                                            
CONECT  270   65                                                            
CONECT  271   67                                                            
CONECT  272   67                                                            
CONECT  273   67                                                            
CONECT  274   69                                                            
CONECT  275   70                                                            
CONECT  276   70                                                            
CONECT  277   71                                                            
CONECT  278   72                                                            
CONECT  279   72                                                            
CONECT  280   72                                                            
CONECT  281   73                                                            
CONECT  282   73                                                            
CONECT  283   74                                                            
CONECT  284   74                                                            
CONECT  285   75                                                            
CONECT  286   75                                                            
CONECT  287   76                                                            
CONECT  288   76                                                            
CONECT  289   77                                                            
CONECT  290   77                                                            
CONECT  291   78                                                            
CONECT  292   79                                                            
CONECT  293   80                                                            
CONECT  294   81                                                            
CONECT  295   82                                                            
CONECT  296   83                                                            
CONECT  297   84                                                            
CONECT  298   85                                                            
CONECT  299   86                                                            
CONECT  300   87                                                            
CONECT  301   88                                                            
CONECT  302   90                                                            
CONECT  303   91                                                            
CONECT  304   91                                                            
CONECT  305   92                                                            
CONECT  306   93                                                            
CONECT  307   94                                                            
CONECT  308   95                                                            
CONECT  309   97                                                            
CONECT  310   97                                                            
CONECT  311   97                                                            
CONECT  312   98                                                            
CONECT  313   99                                                            
CONECT  314  100                                                            
CONECT  315  101                                                            
CONECT  316  101                                                            
CONECT  317  102                                                            
CONECT  318  103                                                            
CONECT  319  103                                                            
CONECT  320  103                                                            
CONECT  321  104                                                            
CONECT  322  105                                                            
CONECT  323  108                                                            
CONECT  324  109                                                            
CONECT  325  110                                                            
CONECT  326  113                                                            
CONECT  327  114                                                            
CONECT  328  114                                                            
CONECT  329  115                                                            
CONECT  330  115                                                            
CONECT  331  116                                                            
CONECT  332  116                                                            
CONECT  333  117                                                            
CONECT  334  117                                                            
CONECT  335  118                                                            
CONECT  336  118                                                            
CONECT  337  119                                                            
CONECT  338  120                                                            
CONECT  339  121                                                            
CONECT  340  122                                                            
CONECT  341  123                                                            
CONECT  342  124                                                            
CONECT  343  125                                                            
CONECT  344  127                                                            
CONECT  345  128                                                            
CONECT  346  129                                                            
CONECT  347  130                                                            
CONECT  348  131                                                            
CONECT  349  132                                                            
CONECT  350  133                                                            
CONECT  351  133                                                            
CONECT  352  134                                                            
CONECT  353  135                                                            
CONECT  354  136                                                            
CONECT  355  137                                                            
CONECT  356  138                                                            
CONECT  357  139                                                            
CONECT  358  140                                                            
CONECT  359  141                                                            
CONECT  360  142                                                            
CONECT  361  143                                                            
CONECT  362  144                                                            
CONECT  363  144                                                            
CONECT  364  145                                                            
CONECT  365  145                                                            
CONECT  366  146                                                            
CONECT  367  147                                                            
CONECT  368  148                                                            
CONECT  369  149                                                            
CONECT  370  150                                                            
CONECT  371  151                                                            
CONECT  372  152                                                            
CONECT  373  153                                                            
CONECT  374  153                                                            
CONECT  375  153                                                            
CONECT  376  154                                                            
CONECT  377  154                                                            
CONECT  378  155                                                            
CONECT  379  157                                                            
CONECT  380  158                                                            
CONECT  381  159                                                            
CONECT  382  160                                                            
CONECT  383  161                                                            
CONECT  384  162                                                            
CONECT  385  163                                                            
CONECT  386  164                                                            
CONECT  387  164                                                            
CONECT  388  165                                                            
CONECT  389  166                                                            
CONECT  390  166                                                            
CONECT  391  167                                                            
CONECT  392  168                                                            
CONECT  393  168                                                            
CONECT  394  169                                                            
CONECT  395  171                                                            
CONECT  396  172                                                            
CONECT  397  172                                                            
CONECT  398  173                                                            
CONECT  399  173                                                            
CONECT  400  174                                                            
CONECT  401  176                                                            
CONECT  402  177                                                            
CONECT  403  177                                                            
CONECT  404  178                                                            
CONECT  405  178                                                            
CONECT  406  179                                                            
CONECT  407  179                                                            
CONECT  408  180                                                            
CONECT  409  181                                                            
CONECT  410  183                                                            
CONECT  411  184                                                            
CONECT  412  185                                                            
CONECT  413  186                                                            
CONECT  414  187                                                            
CONECT  415  188                                                            
MASTER        0    0    0    0    0    0    0    0  415    0  848    0
END

RDKit          3D

415424  0  0  0  0  0  0  0  0999 V2000
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187414  1  1
188415  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value

Source

(2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-11-{[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-2,8,9,10,17,18,19-heptahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methyl}-1,2,3,4,5-pentahydroxydodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1E)-2-[(5-hydroxypentyl)-C-hydroxycarbonimidoyl]eth-1-en-1-yl]-3,7-dimethyldec-6-enimidate

Generator

Chemical Formula

C₁₃₁H₂₂₇N₃O₅₄

Average Mass

2708.2240 Da

Monoisotopic Mass

2706.51089 Da

IUPAC Name

(2S,3R,5R,6E,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(2S,3S,4E,6S,9R,10R)-10-[(2S,4R,5S)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-20-{[(2R,3R,4R,5S,6R)-6-[(1Z,3R,4R)-5-[(1S,3R,5R,7R)-7-{2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl}-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-en-1-yl]-3,4,5-trihydroxyoxan-2-yl]methyl}-2,8,9,10,17,18,19-heptahydroxy-14-methylidenehenicosa-3,5,12-trien-1-yl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-en-1-yl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(1E)-2-[(5-hydroxypentyl)carbamoyl]eth-1-en-1-yl]-3,7-dimethyldec-6-enamide

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H](CCCCC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H](C[C@H](O)[C@H](O)C(\C)=C\[C@H](O)C[C@@H](C)[C@H](O)C(=O)N\C=C\C(=O)NCCCCCO)[C@H](O)[C@@H](O)[C@@H]1O)C[C@H]1O[C@]2(CCCCCCC[C@H](O)C[C@H]3O[C@@](O)(C[C@H](O)[C@@H](C)\C=C\[C@@H](O)CC[C@@H](O)[C@@H](O)[C@@H]4C[C@@H](O)[C@H](O)[C@@H](C[C@@H](O)[C@H](O)C[C@H]5O[C@@H](C[C@H](O)\C=C/C=C/C[C@@H](O)[C@H](O)[C@H](O)C\C=C/C(=C)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](C)C[C@H]6O[C@H](\C=C/[C@@H](O)[C@H](O)C[C@@H]7C[C@@H]8C[C@H](O7)[C@@H](CC[C@H]7O[C@H](CN)C[C@H]7O)O8)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)O4)[C@H](O)[C@H](O)[C@H]3O)C[C@@H](C)C[C@@]1(C)O2

InChI Identifier

InChI=1S/C131H227N3O54/c1-64(31-35-83(145)110(160)105(155)70(7)49-95-113(163)119(169)112(162)93(182-95)38-37-78(140)84(146)53-75-52-76-55-94(180-75)92(179-76)40-39-91-87(149)54-77(63-132)181-91)25-23-30-80(142)107(157)79(141)28-19-13-17-27-72(137)50-96-114(164)120(170)115(165)99(183-96)57-86(148)85(147)56-97-109(159)89(151)59-98(184-97)108(158)82(144)36-34-71(136)33-32-67(4)90(152)62-131(178)127(176)125(175)117(167)101(186-131)51-73(138)26-16-10-9-11-20-42-130-61-66(3)60-129(8,188-130)102(187-130)46-65(2)24-15-12-18-29-81(143)111(161)118(168)122(172)124(174)126-123(173)121(171)116(166)100(185-126)58-88(150)104(154)68(5)47-74(139)48-69(6)106(156)128(177)134-44-41-103(153)133-43-21-14-22-45-135/h13,17,19,23,25,27,32-33,37-38,41,44,47,65-67,69-102,104-127,135-152,154-176,178H,1,9-12,14-16,18,20-22,24,26,28-31,34-36,39-40,42-43,45-46,48-63,132H2,2-8H3,(H,133,153)(H,134,177)/b19-13+,25-23-,27-17-,33-32+,38-37-,44-41+,68-47+/t65-,66-,67-,69+,70+,71+,72+,73-,74-,75-,76+,77-,78+,79+,80+,81+,82+,83-,84+,85+,86+,87+,88-,89+,90-,91+,92+,93+,94-,95+,96-,97+,98-,99+,100+,101+,102+,104+,105+,106-,107-,108+,109-,110+,111-,112+,113-,114-,115+,116-,117-,118-,119-,120+,121+,122+,123-,124-,125+,126-,127+,129+,130-,131-/m0/s1

InChI Key

LJQIHGIMMFWMEN-VXCGPZBCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Microcystis sp.	NPAtlas	16678305

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	-11	ChemAxon
pKa (Strongest Acidic)	10.93	ChemAxon
pKa (Strongest Basic)	9.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	55	ChemAxon
Hydrogen Donor Count	45	ChemAxon
Polar Surface Area	1026.18 Å²	ChemAxon
Rotatable Bond Count	82	ChemAxon
Refractivity	676.95 m³·mol⁻¹	ChemAxon
Polarizability	283.21 Å³	ChemAxon
Number of Rings	10	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

NPAtlas ID

NPA028832

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29212604

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

138453970

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Bishomopalytoxin (NP0006355)

MOL for NP0006355 (Bishomopalytoxin)

3D MOL for NP0006355 (Bishomopalytoxin)

3D SDF for NP0006355 (Bishomopalytoxin)

3D-SDF for NP0006355 (Bishomopalytoxin)

PDB for NP0006355 (Bishomopalytoxin)

3D PDB for NP0006355 (Bishomopalytoxin)

SMILES for NP0006355 (Bishomopalytoxin)

INCHI for NP0006355 (Bishomopalytoxin)

Structure for NP0006355 (Bishomopalytoxin)

3D Structure for NP0006355 (Bishomopalytoxin)