NP-MRD: Showing NP-Card for Rogersonin B (NP0019015)

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Record Information

Version

2.0

Created at

2021-01-06 04:34:28 UTC

Updated at

2021-07-15 17:29:48 UTC

NP-MRD ID

NP0019015

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rogersonin B

Provided By

NPAtlas

Description

Rogersonin B is found in Clonostachys rogersoniana. Based on a literature review very few articles have been published on Rogersonin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104403D          

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M  CHG  2   3   1   4  -1
M  END

     RDKit          3D

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M  CHG  2   3   1   4  -1
M  END


  Mrv1652306242104403D          

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   -1.4331    0.0377   -0.0181 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2165    1.4494   -0.4352 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.9645    3.1657    1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9220    3.7101    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1822    4.2559    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9658    3.9245   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4233   -0.9505   -0.5742 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0323   -3.4229   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8927   -3.2637   -1.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968   -4.7731    0.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9561   -0.5908   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    0.2920    0.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014   -1.1875   -0.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3843   -0.8450   -0.0993 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9124   -2.0475    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002   -0.3789   -1.1805 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6656   -0.0029   -0.7442 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6991    1.1304    0.2583 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1087    2.3635   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0072    3.3276   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7824    1.7735   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4290   -1.0219   -1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6248   -2.1898    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443   -5.0532    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383   -6.4832   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016   -5.1995   -1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626   -6.0798   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0592   -2.5011    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6323   -1.7065    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8696    0.4342   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -1.2495   -1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2259    0.3508   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563   -0.8541   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2682    0.8192    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913    2.5005   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519    4.3675   -0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808    0.0926    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37  2  1  0  0  0  0
 15  7  1  0  0  0  0
 35 30  1  0  0  0  0
 15 10  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 45  1  0  0  0  0
 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 49  1  0  0  0  0
 16 50  1  6  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 20 53  1  1  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 26 58  1  1  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  1  0  0  0
 31 67  1  0  0  0  0
 32 68  1  0  0  0  0
 36 69  1  0  0  0  0
M  CHG  2   3   1   4  -1
M  END
> <DATABASE_ID>
NP0019015

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(=O)C([H])([H])[C@]([H])(C(=O)O[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])OC(=O)C([H])=C1[H])[C@@]1(N([H])C(=O)C(=[N+]1[O-])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H31N3O8/c1-15(8-9-19-10-11-24(33)38-19)37-26(35)21(12-23(32)17(3)31)27(29-25(34)16(2)30(27)36)13-18-14-28-22-7-5-4-6-20(18)22/h4-7,10-11,14-15,17,19,21,28,31H,8-9,12-13H2,1-3H3,(H,29,34)/t15-,17-,19+,21+,27+/m0/s1

> <INCHI_KEY>
IIOFBULFXIUULR-PMUOCRIXSA-N

> <FORMULA>
C27H31N3O8

> <MOLECULAR_WEIGHT>
525.558

> <EXACT_MASS>
525.21111497

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
53.894314007299016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S,5S)-5-hydroxy-1,4-dioxo-1-{[(2S)-4-[(2R)-5-oxo-2,5-dihydrofuran-2-yl]butan-2-yl]oxy}hexan-2-yl]-2-[(1H-indol-3-yl)methyl]-4-methyl-5-oxo-2,5-dihydro-1H-imidazol-3-ium-3-olate

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
-0.39974044780507895

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.658782169151822

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.293523225269754

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3614564370233326

> <JCHEM_POLAR_SURFACE_AREA>
160.85999999999999

> <JCHEM_REFRACTIVITY>
137.5788

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S,5S)-5-hydroxy-1,4-dioxo-1-{[(2S)-4-[(2R)-5-oxo-2H-furan-2-yl]butan-2-yl]oxy}hexan-2-yl]-2-(1H-indol-3-ylmethyl)-5-methyl-4-oxo-3H-imidazol-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 72  0  0  0  0  0  0  0  0999 V2000
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    4.0913    2.5005   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519    4.3675   -0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808    0.0926    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 16 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
  5 36  1  0
 36 37  1  0
 37 38  2  0
 37  2  1  0
 15  7  1  0
 35 30  1  0
 15 10  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  6 42  1  0
  6 43  1  0
  8 44  1  0
  9 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 16 50  1  6
 17 51  1  0
 17 52  1  0
 20 53  1  1
 21 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 26 58  1  1
 27 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  1
 31 67  1  0
 32 68  1  0
 36 69  1  0
M  CHG  2   3   1   4  -1
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.976  -1.006   0.413  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.559  -0.577   0.504  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.723  -0.432  -0.439  0.00  0.00           N+1
HETATM    4  O   UNK     0      -3.060  -0.686  -1.769  0.00  0.00           O-1
HETATM    5  C   UNK     0      -1.433   0.038  -0.018  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.216   1.449  -0.435  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.167   2.433   0.134  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.964   3.166   1.318  0.00  0.00           C+0
HETATM    9  N   UNK     0      -3.011   3.924   1.600  0.00  0.00           N+0
HETATM   10  C   UNK     0      -3.922   3.710   0.614  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.182   4.256   0.415  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.966   3.925  -0.668  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.434   3.011  -1.561  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.193   2.456  -1.390  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.423   2.801  -0.293  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.423  -0.951  -0.574  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.789  -2.301   0.006  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.032  -3.423  -0.426  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.893  -3.264  -1.270  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.197  -4.773   0.183  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.539  -5.702  -0.956  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.235  -4.668   1.099  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.956  -0.591  -0.088  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.127   0.292   0.791  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.101  -1.188  -0.557  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.384  -0.845  -0.099  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.912  -2.047   0.648  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.300  -0.379  -1.181  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.666  -0.003  -0.744  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.699   1.130   0.258  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.109   2.364  -0.250  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.007   3.328  -0.268  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.265   2.827   0.223  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.316   3.503   0.328  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.040   1.494   0.532  0.00  0.00           O+0
HETATM   36  N   UNK     0      -1.536  -0.041   1.440  0.00  0.00           N+0
HETATM   37  C   UNK     0      -2.886  -0.339   1.766  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.401  -0.389   2.915  0.00  0.00           O+0
HETATM   39  H   UNK     0      -5.663  -0.126   0.451  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.197  -1.549  -0.523  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.238  -1.615   1.311  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.293   1.533  -1.568  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.212   1.835  -0.216  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.049   3.112   1.929  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.140   4.577   2.426  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.539   4.974   1.165  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.951   4.357  -0.814  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.070   2.753  -2.426  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.782   1.774  -2.088  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.429  -1.022  -1.657  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.881  -2.497  -0.072  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.625  -2.190   1.121  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.744  -5.053   0.689  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.238  -6.483  -0.983  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.502  -5.199  -1.954  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.563  -6.080  -0.833  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.915  -4.996   1.978  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.276  -0.042   0.652  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.059  -2.501   1.203  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.325  -2.818  -0.002  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.632  -1.706   1.439  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.870   0.434  -1.785  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.420  -1.250  -1.892  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.226   0.351  -1.635  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.256  -0.854  -0.332  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.268   0.819   1.252  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.091   2.501  -0.573  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.852   4.367  -0.602  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.781   0.093   2.141  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3   37                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   16   36                                             
CONECT    6    5    7   42   43                                             
CONECT    7    6    8   15                                                  
CONECT    8    7    9   44                                                  
CONECT    9    8   10   45                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   46                                                  
CONECT   12   11   13   47                                                  
CONECT   13   12   14   48                                                  
CONECT   14   13   15   49                                                  
CONECT   15   14    7   10                                                  
CONECT   16    5   17   23   50                                             
CONECT   17   16   18   51   52                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   53                                             
CONECT   21   20   54   55   56                                             
CONECT   22   20   57                                                       
CONECT   23   16   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28   58                                             
CONECT   27   26   59   60   61                                             
CONECT   28   26   29   62   63                                             
CONECT   29   28   30   64   65                                             
CONECT   30   29   31   35   66                                             
CONECT   31   30   32   67                                                  
CONECT   32   31   33   68                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   30                                                       
CONECT   36    5   37   69                                                  
CONECT   37   36   38    2                                                  
CONECT   38   37                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   36                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  144    0
END

RDKit          3D

69 72  0  0  0  0  0  0  0  0999 V2000
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 28 62  1  0
 28 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  1
 31 67  1  0
 32 68  1  0
 36 69  1  0
M  CHG  2   3   1   4  -1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₇H₃₁N₃O₈

Average Mass

525.5580 Da

Monoisotopic Mass

525.21111 Da

IUPAC Name

(2R)-2-[(2S,5S)-5-hydroxy-1,4-dioxo-1-{[(2S)-4-[(2R)-5-oxo-2,5-dihydrofuran-2-yl]butan-2-yl]oxy}hexan-2-yl]-2-[(1H-indol-3-yl)methyl]-4-methyl-5-oxo-2,5-dihydro-1H-imidazol-3-ium-3-olate

Traditional Name

(2R)-2-[(2S,5S)-5-hydroxy-1,4-dioxo-1-{[(2S)-4-[(2R)-5-oxo-2H-furan-2-yl]butan-2-yl]oxy}hexan-2-yl]-2-(1H-indol-3-ylmethyl)-5-methyl-4-oxo-3H-imidazol-1-ium-1-olate

CAS Registry Number

Not Available

SMILES

C[C@@H](CC[C@H]1OC(=O)C=C1)OC(=O)[C@@H](CC(=O)[C@H](C)O)[C@]1(CC2=CNC3=CC=CC=C23)NC(=O)C(C)=[N+]1[O-]

InChI Identifier

InChI=1S/C27H31N3O8/c1-15(8-9-19-10-11-24(33)38-19)37-26(35)21(12-23(32)17(3)31)27(29-25(34)16(2)30(27)36)13-18-14-28-22-7-5-4-6-20(18)22/h4-7,10-11,14-15,17,19,21,28,31H,8-9,12-13H2,1-3H3,(H,29,34)/t15-,17-,19+,21+,27+/m0/s1

InChI Key

IIOFBULFXIUULR-PMUOCRIXSA-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
Clonostachys rogersoniana	NPAtlas	30576135

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.52	ALOGPS
logP	-0.4	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	160.86 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	137.58 m³·mol⁻¹	ChemAxon
Polarizability	53.89 Å³	ChemAxon
Number of Rings	4	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

NPA025056

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145720828

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Rogersonin B (NP0019015)

MOL for NP0019015 (Rogersonin B)

3D MOL for NP0019015 (Rogersonin B)

3D SDF for NP0019015 (Rogersonin B)

3D-SDF for NP0019015 (Rogersonin B)

PDB for NP0019015 (Rogersonin B)

3D PDB for NP0019015 (Rogersonin B)

SMILES for NP0019015 (Rogersonin B)

INCHI for NP0019015 (Rogersonin B)

Structure for NP0019015 (Rogersonin B)

3D Structure for NP0019015 (Rogersonin B)