NP-MRD: Showing NP-Card for trisorbicillinone B (NP0039721)

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Record Information

Version

2.0

Created at

2021-06-20 22:04:16 UTC

Updated at

2021-06-30 00:13:13 UTC

NP-MRD ID

NP0039721

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trisorbicillinone B

Provided By

JEOL Database JEOL Logo

Description

trisorbicillinone B is found in Phialocephala sp. FL30r. trisorbicillinone B was first documented in 2010 (Li, D., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100043D          

103107  0  0  0  0            999 V2000
    6.1996   -0.2751   -3.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154   -0.9835   -3.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097   -0.5157   -3.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   -1.2200   -3.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677   -0.7533   -3.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105   -1.4181   -3.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725   -2.6203   -2.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041   -0.9208   -3.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577   -1.6448   -3.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016   -2.7632   -2.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7861   -0.7141   -5.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900    0.0228   -5.4031 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.5925    0.3288    3.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0345    0.3275    6.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    1.2368    4.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025    1.5082    5.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    1.5485    2.9888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2077    3.0340    2.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9431    0.8509    0.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3223   -0.5691    1.8850 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1396   -1.3504    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485   -1.5765    3.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302   -2.1636    3.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839   -1.8973    3.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -2.8884    4.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
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    4.9154   -0.9835   -3.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212100043D          

103107  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0039721

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\C(\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[H])=C1/C(=O)[C@@]2(C([H])([H])[H])[C@@]3([H])\C(=C(\O[H])/C(/[H])=C(\[H])[C@@]4([H])[C@]([H])(C([H])([H])[H])[C@@]5([H])\C(=C(\O[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])[H])C(=O)[C@@]4(C(=O)[C@]5(O[H])C([H])([H])[H])C([H])([H])[H])C(=O)C(=C(O[H])[C@]3(O[C@@]2(O[H])[C@@](O[H])(C1=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H48O13/c1-10-12-14-16-23(43)26-29-20(3)22(37(5,33(26)48)36(51)39(29,7)52)18-19-25(45)27-30(46)21(4)32(47)40(8)31(27)38(6)34(49)28(24(44)17-15-13-11-2)35(50)41(9,53)42(38,54)55-40/h10-20,22,29,31,43-45,47,52-54H,1-9H3/b12-10+,13-11+,16-14+,17-15+,19-18+,26-23-,27-25+,28-24+/t20-,22-,29-,31+,37+,38+,39-,40-,41-,42+/m0/s1

> <INCHI_KEY>
GOTBBVGAWIKHAG-AUPKMUEQSA-N

> <FORMULA>
C42H48O13

> <MOLECULAR_WEIGHT>
760.833

> <EXACT_MASS>
760.309491606

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
79.71566112782241

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4E,6S,7R,9S,13Z)-6,7,10-trihydroxy-13-[(2E)-1-hydroxy-3-[(1R,2S,3S,4S,5S,8Z)-5-hydroxy-8-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,3,5-trimethyl-6,7-dioxobicyclo[2.2.2]octan-2-yl]prop-2-en-1-ylidene]-4-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-2,6,9,11-tetramethyl-8-oxatricyclo[7.4.0.0^{2,7}]tridec-10-ene-3,5,12-trione

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
4.548630306666665

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9022166066044437

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1713543705827547

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7099027087300422

> <JCHEM_POLAR_SURFACE_AREA>
236.18999999999994

> <JCHEM_REFRACTIVITY>
211.00560000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4E,6S,7R,9S,13Z)-6,7,10-trihydroxy-13-[(2E)-1-hydroxy-3-[(1R,2S,3S,4S,5S,8Z)-5-hydroxy-8-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,3,5-trimethyl-6,7-dioxobicyclo[2.2.2]octan-2-yl]prop-2-en-1-ylidene]-4-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-2,6,9,11-tetramethyl-8-oxatricyclo[7.4.0.0^{2,7}]tridec-10-ene-3,5,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
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 54102  1  0
 53 99  1  0
 53100  1  0
 53101  1  0
 39 88  1  0
 39 89  1  0
 39 90  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
 32 83  1  0
 30 80  1  0
 30 81  1  0
 30 82  1  0
 37 87  1  0
 23 78  1  0
 25 79  1  0
 45 92  1  0
 46 93  1  0
 47 94  1  0
 48 95  1  0
 49 96  1  0
 49 97  1  0
 49 98  1  0
 12 64  1  0
 12 65  1  0
 12 66  1  0
 44 91  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       6.200  -0.275  -3.344  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.915  -0.984  -3.058  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.710  -0.516  -3.413  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.481  -1.220  -3.123  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.268  -0.753  -3.464  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.011  -1.418  -3.164  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.173  -2.620  -2.495  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.204  -0.921  -3.467  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.458  -1.645  -3.045  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.402  -2.763  -2.544  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.743  -0.869  -3.325  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.980  -1.660  -2.899  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.786  -0.571  -4.827  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.786  -0.714  -5.530  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.490   0.023  -5.403  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.855  -0.965  -6.385  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.794   1.205  -6.136  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.574   0.366  -4.194  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.299   1.246  -3.128  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.583   2.681  -3.584  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.616   0.533  -2.644  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.805   0.478  -1.137  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.856   0.405  -0.186  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.107   0.323   1.249  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.450   0.143   1.531  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.149   0.396   2.208  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.592   0.329   3.647  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.744   0.010   3.941  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.607   0.665   4.717  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.034   0.328   6.115  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.435   1.237   4.402  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.502   1.508   5.388  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.004   1.549   2.989  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.208   3.034   2.688  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.409   1.260   2.935  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.649   0.196   1.987  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.943   0.851   0.752  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.322  -0.569   1.885  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.140  -1.350   0.576  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.149  -1.577   3.031  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.930  -2.164   3.166  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.284  -1.897   3.969  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.119  -2.888   4.881  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.072  -3.594   5.016  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.136  -3.384   5.805  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.942  -4.344   6.726  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.983  -4.801   7.621  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.786  -5.765   8.532  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.843  -6.252   9.469  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.571  -1.152   3.817  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.357  -0.942   4.741  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.886  -0.612   2.432  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.322  -1.745   1.506  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.005   0.300   2.482  0.00  0.00           O+0
HETATM   55  C   UNK     0      -0.670   0.629   1.958  0.00  0.00           C+0
HETATM   56  H   UNK     0       6.721  -0.057  -2.407  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.846  -0.910  -3.958  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.043   0.669  -3.876  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.002  -1.932  -2.531  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.634   0.433  -3.941  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.569  -2.168  -2.596  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.219   0.198  -3.986  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.710  -3.031  -2.359  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.927  -1.972  -1.850  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.087  -2.573  -3.497  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.894  -1.072  -3.034  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.706  -1.959  -5.950  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.890  -0.589  -6.742  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.488  -1.091  -7.271  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.525   0.979  -6.746  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.697   0.912  -4.556  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.592   1.364  -2.299  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.895   3.292  -2.729  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.685   3.139  -4.011  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.385   2.735  -4.325  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.460   1.141  -3.006  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.850   0.485  -0.820  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.820   0.374  -0.495  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.555  -0.005   2.497  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.936   0.887   6.386  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.251  -0.743   6.198  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.268   0.563   6.860  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.324   1.806   4.943  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.332   3.661   3.408  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.196   3.290   1.702  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.266   3.315   2.712  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.875   1.141   0.843  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.295  -0.713  -0.299  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.826  -2.196   0.497  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.868  -1.774   0.502  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.747  -3.241   4.396  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.130  -2.951   5.748  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.965  -4.814   6.828  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.959  -4.328   7.538  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.812  -6.241   8.623  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.523  -6.099  10.504  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.796  -5.732   9.326  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.012  -7.322   9.316  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.317  -2.108   1.794  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.652  -2.607   1.540  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.408  -1.401   0.470  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.427   0.168   3.358  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.584   1.161   1.000  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    3    1   59                                                  
CONECT    3    2    4   60                                                  
CONECT    4    5    3   61                                                  
CONECT    5    6    4   62                                                  
CONECT    6    7    8    5                                                  
CONECT    7    6   63                                                       
CONECT    8   18    9    6                                                  
CONECT    9   10    8   11                                                  
CONECT   10    9                                                            
CONECT   11   13    9   21   12                                             
CONECT   12   11   64   65   66                                             
CONECT   13   14   11   15                                                  
CONECT   14   13                                                            
CONECT   15   16   13   17   18                                             
CONECT   16   15   67   68   69                                             
CONECT   17   15   70                                                       
CONECT   18    8   19   71   15                                             
CONECT   19   18   20   21   72                                             
CONECT   20   19   73   74   75                                             
CONECT   21   11   76   22   19                                             
CONECT   22   21   23   77                                                  
CONECT   23   24   22   78                                                  
CONECT   24   26   23   25                                                  
CONECT   25   24   79                                                       
CONECT   26   55   27   24                                                  
CONECT   27   26   29   28                                                  
CONECT   28   27                                                            
CONECT   29   27   31   30                                                  
CONECT   30   29   80   81   82                                             
CONECT   31   33   29   32                                                  
CONECT   32   31   83                                                       
CONECT   33   35   55   31   34                                             
CONECT   34   33   84   85   86                                             
CONECT   35   33   36                                                       
CONECT   36   35   37   52   38                                             
CONECT   37   36   87                                                       
CONECT   38   55   39   40   36                                             
CONECT   39   38   88   89   90                                             
CONECT   40   41   38   42                                                  
CONECT   41   40                                                            
CONECT   42   43   50   40                                                  
CONECT   43   42   45   44                                                  
CONECT   44   43   91                                                       
CONECT   45   43   46   92                                                  
CONECT   46   45   47   93                                                  
CONECT   47   46   48   94                                                  
CONECT   48   47   49   95                                                  
CONECT   49   48   96   97   98                                             
CONECT   50   51   52   42                                                  
CONECT   51   50                                                            
CONECT   52   54   53   36   50                                             
CONECT   53   52   99  100  101                                             
CONECT   54   52  102                                                       
CONECT   55   38   33   26  103                                             
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    7                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   16                                                            
CONECT   68   16                                                            
CONECT   69   16                                                            
CONECT   70   17                                                            
CONECT   71   18                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   20                                                            
CONECT   75   20                                                            
CONECT   76   21                                                            
CONECT   77   22                                                            
CONECT   78   23                                                            
CONECT   79   25                                                            
CONECT   80   30                                                            
CONECT   81   30                                                            
CONECT   82   30                                                            
CONECT   83   32                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   34                                                            
CONECT   87   37                                                            
CONECT   88   39                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   44                                                            
CONECT   92   45                                                            
CONECT   93   46                                                            
CONECT   94   47                                                            
CONECT   95   48                                                            
CONECT   96   49                                                            
CONECT   97   49                                                            
CONECT   98   49                                                            
CONECT   99   53                                                            
CONECT  100   53                                                            
CONECT  101   53                                                            
CONECT  102   54                                                            
CONECT  103   55                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  214    0
END

RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
    6.1996   -0.2751   -3.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154   -0.9835   -3.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097   -0.5157   -3.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   -1.2200   -3.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677   -0.7533   -3.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105   -1.4181   -3.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725   -2.6203   -2.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041   -0.9208   -3.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577   -1.6448   -3.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016   -2.7632   -2.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433   -0.8693   -3.3245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9801   -1.6602   -2.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864   -0.5708   -4.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861   -0.7141   -5.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900    0.0228   -5.4031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8553   -0.9654   -6.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936    1.2047   -6.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740    0.3663   -4.1943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2990    1.2462   -3.1280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5832    2.6809   -3.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6162    0.5333   -2.6442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8046    0.4783   -1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556    0.4050   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066    0.3231    1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498    0.1430    1.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487    0.3960    2.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925    0.3288    3.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436    0.0098    3.9412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    0.6651    4.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0345    0.3275    6.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    1.2368    4.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025    1.5082    5.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    1.5485    2.9888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2077    3.0340    2.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090    1.2599    2.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492    0.1960    1.9868 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9431    0.8509    0.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3223   -0.5691    1.8850 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1396   -1.3504    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485   -1.5765    3.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302   -2.1636    3.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839   -1.8973    3.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -2.8884    4.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0716   -3.5937    5.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -3.3835    5.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415   -4.3440    6.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827   -4.8009    7.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861   -5.7651    8.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8433   -6.2521    9.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709   -1.1517    3.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567   -0.9418    4.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₈O₁₃

Average Mass

760.8330 Da

Monoisotopic Mass

760.30949 Da

IUPAC Name

(1R,2R,4E,6S,7R,9S,13Z)-6,7,10-trihydroxy-13-[(2E)-1-hydroxy-3-[(1R,2S,3S,4S,5S,8Z)-5-hydroxy-8-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,3,5-trimethyl-6,7-dioxobicyclo[2.2.2]octan-2-yl]prop-2-en-1-ylidene]-4-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-2,6,9,11-tetramethyl-8-oxatricyclo[7.4.0.0^{2,7}]tridec-10-ene-3,5,12-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O\C(\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[H])=C1/C(=O)[C@@]2(C([H])([H])[H])[C@@]3([H])\C(=C(\O[H])/C(/[H])=C(\[H])[C@@]4([H])[C@]([H])(C([H])([H])[H])[C@@]5([H])\C(=C(\O[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])[H])C(=O)[C@@]4(C(=O)[C@]5(O[H])C([H])([H])[H])C([H])([H])[H])C(=O)C(=C(O[H])[C@]3(O[C@@]2(O[H])[C@@](O[H])(C1=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C42H48O13/c1-10-12-14-16-23(43)26-29-20(3)22(37(5,33(26)48)36(51)39(29,7)52)18-19-25(45)27-30(46)21(4)32(47)40(8)31(27)38(6)34(49)28(24(44)17-15-13-11-2)35(50)41(9,53)42(38,54)55-40/h10-20,22,29,31,43-45,47,52-54H,1-9H3/b12-10+,13-11+,16-14+,17-15+,19-18+,26-23-,27-25+,28-24+/t20-,22-,29-,31+,37+,38+,39-,40-,41-,42+/m0/s1

InChI Key

GOTBBVGAWIKHAG-AUPKMUEQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Phialocephala sp. FL30r	JEOL database	Li, D., et al, Tetrahedron 66, 5101 (2010)

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	2.66	ALOGPS
logP	4.55	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	236.19 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	211.01 m³·mol⁻¹	ChemAxon
Polarizability	79.72 Å³	ChemAxon
Number of Rings	5	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

Li, D., et al. (2010). Li, D., et al, Tetrahedron 66, 5101 (2010). Tetrahedron.

Showing NP-Card for trisorbicillinone B (NP0039721)

MOL for NP0039721 (trisorbicillinone B)

3D MOL for NP0039721 (trisorbicillinone B)

3D SDF for NP0039721 (trisorbicillinone B)

3D-SDF for NP0039721 (trisorbicillinone B)

PDB for NP0039721 (trisorbicillinone B)

3D PDB for NP0039721 (trisorbicillinone B)

SMILES for NP0039721 (trisorbicillinone B)

INCHI for NP0039721 (trisorbicillinone B)

Structure for NP0039721 (trisorbicillinone B)

3D Structure for NP0039721 (trisorbicillinone B)