NP-MRD: Showing NP-Card for Epicoccin H (NP0008869)

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Record Information

Version

2.0

Created at

2020-12-09 06:21:43 UTC

Updated at

2021-07-15 17:01:39 UTC

NP-MRD ID

NP0008869

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Epicoccin H

Provided By

NPAtlas

Description

Epicoccin H belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Epicoccin H is found in Epicoccum nigrum. Based on a literature review very few articles have been published on epicoccin H.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106313D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242106313D          

 58 62  0  0  0  0            999 V2000
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    0.4440    0.9916   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747    1.7476   -1.8092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -1.1395   -2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4774    0.0032   -4.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027   -0.1694   -3.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    2.9554   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    2.2401    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6760    1.8216    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646    1.3337    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0622    1.8179    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7547   -0.2789   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6464   -0.7596    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808   -0.5687   -1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2773   -1.0776   -2.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385   -2.3555   -2.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194   -2.7653   -3.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -2.0229    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735   -0.9964    2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772    0.9522    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4961    1.3506    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845   -0.2830    1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9619   -0.2025   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8609    2.1670   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855   -1.3449    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291   -1.1558   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650    1.5919    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 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
 14  3  1  0  0  0  0
 30 17  1  0  0  0  0
 31  3  1  0  0  0  0
 13  5  1  0  0  0  0
 29 21  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  1  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 41  1  6  0  0  0
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 11 43  1  6  0  0  0
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 21 51  1  1  0  0  0
 24 52  1  0  0  0  0
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 25 54  1  6  0  0  0
 26 55  1  0  0  0  0
 27 56  1  1  0  0  0
 28 57  1  0  0  0  0
 29 58  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0008869

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C(=O)[C@]2([H])C([H])([H])[C@]3(SC([H])([H])[H])N(C(=O)[C@@]4(SC([H])([H])[H])N(C3=O)[C@@]3([H])[C@]([H])(C(=O)C([H])([H])[C@]([H])(O[H])[C@]3([H])O[H])C4([H])[H])[C@]2([H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2O8S2/c1-31-19-5-7-9(23)3-11(25)15(27)13(7)21(19)18(30)20(32-2)6-8-10(24)4-12(26)16(28)14(8)22(20)17(19)29/h7-8,11-16,25-28H,3-6H2,1-2H3/t7-,8-,11-,12-,13-,14-,15-,16-,19+,20+/m0/s1

> <INCHI_KEY>
KIFUAYSXLVXNEJ-ZHJPTRFQSA-N

> <FORMULA>
C20H26N2O8S2

> <MOLECULAR_WEIGHT>
486.55

> <EXACT_MASS>
486.113058153

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.47842529665802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,5R,6S,9R,11R,14S,15R,16S,19R)-5,6,15,16-tetrahydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{14,19}]icosane-2,8,12,18-tetrone

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-1.3070211826666664

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.426143765579234

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.868936994517206

> <JCHEM_PKA_STRONGEST_BASIC>
-3.246252472268817

> <JCHEM_POLAR_SURFACE_AREA>
155.68

> <JCHEM_REFRACTIVITY>
113.5796

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5R,6S,9R,11R,14S,15R,16S,19R)-5,6,15,16-tetrahydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{14,19}]icosane-2,8,12,18-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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    1.1145   -2.1308   -2.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -1.0739    1.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090    0.1270    1.7147 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0818   -0.2051    2.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -0.9205    3.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3024    0.2927    1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409    0.3233   -0.0234 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0860    1.6350   -0.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925   -0.3175   -0.4090 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7464   -0.3482   -1.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555    0.5310    0.2388 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4187    0.2747   -0.1693 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    0.9916   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747    1.7476   -1.8092 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0622    1.8179    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5808   -0.5687   -1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6861   -0.4226    1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0385   -2.3555   -2.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194   -2.7653   -3.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -2.0229    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735   -0.9964    2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4961    1.3506    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845   -0.2830    1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9619   -0.2025   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8609    2.1670   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855   -1.3449    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291   -1.1558   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650    1.5919    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  6
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 14  3  1  0
 30 17  1  0
 31  3  1  0
 13  5  1  0
 29 21  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  1
  8 39  1  0
  8 40  1  0
  9 41  1  6
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 12 44  1  0
 13 45  1  1
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
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 21 51  1  1
 24 52  1  0
 24 53  1  0
 25 54  1  6
 26 55  1  0
 27 56  1  1
 28 57  1  0
 29 58  1  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      -1.689  -0.149  -3.282  0.00  0.00           C+0
HETATM    2  S   UNK     0      -1.948   1.091  -2.023  0.00  0.00           S+0
HETATM    3  C   UNK     0      -1.001   0.907  -0.541  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.409   2.058   0.394  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.662   1.484   1.010  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.898   1.968   0.377  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.952   2.848  -0.459  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.169   1.291   0.831  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.070  -0.140   0.430  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.666  -0.929   1.441  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.707  -0.626   0.097  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.686  -2.014   0.380  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.604  -0.015   0.888  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.312  -0.214   0.304  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.372  -1.248   0.433  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.762  -2.424   0.659  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.097  -1.048   0.319  0.00  0.00           C+0
HETATM   18  S   UNK     0       1.716  -2.341  -0.778  0.00  0.00           S+0
HETATM   19  C   UNK     0       1.115  -2.131  -2.447  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.790  -1.074   1.665  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.709   0.127   1.715  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.082  -0.205   2.161  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.216  -0.921   3.130  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.302   0.293   1.483  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.141   0.323  -0.023  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.086   1.635  -0.484  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.793  -0.318  -0.409  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.746  -0.348  -1.784  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.756   0.531   0.239  0.00  0.00           C+0
HETATM   30  N   UNK     0       1.419   0.275  -0.169  0.00  0.00           N+0
HETATM   31  C   UNK     0       0.444   0.992  -0.865  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.775   1.748  -1.809  0.00  0.00           O+0
HETATM   33  H   UNK     0      -1.991  -1.139  -2.833  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.477   0.003  -4.080  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.703  -0.169  -3.740  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.646   2.955  -0.181  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.628   2.240   1.147  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.676   1.822   2.068  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.165   1.334   1.957  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.062   1.818   0.504  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.755  -0.279  -0.458  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.646  -0.760   1.404  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.581  -0.569  -1.003  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.561  -2.117   1.355  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.686  -0.423   1.927  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.277  -1.078  -2.771  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.039  -2.356  -2.542  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.719  -2.765  -3.161  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.329  -2.023   1.838  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.974  -0.996   2.438  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.277   0.952   2.329  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.496   1.351   1.828  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.184  -0.283   1.785  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.962  -0.203  -0.552  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.861   2.167  -0.237  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.886  -1.345   0.054  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.229  -1.156  -2.091  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.065   1.592   0.133  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   14   31                                             
CONECT    4    3    5   36   37                                             
CONECT    5    4    6   13   38                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   39   40                                             
CONECT    9    8   10   11   41                                             
CONECT   10    9   42                                                       
CONECT   11    9   12   13   43                                             
CONECT   12   11   44                                                       
CONECT   13   11   14    5   45                                             
CONECT   14   13   15    3                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   20   30                                             
CONECT   18   17   19                                                       
CONECT   19   18   46   47   48                                             
CONECT   20   17   21   49   50                                             
CONECT   21   20   22   29   51                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   52   53                                             
CONECT   25   24   26   27   54                                             
CONECT   26   25   55                                                       
CONECT   27   25   28   29   56                                             
CONECT   28   27   57                                                       
CONECT   29   27   30   21   58                                             
CONECT   30   29   31   17                                                  
CONECT   31   30   32    3                                                  
CONECT   32   31                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
CONECT   56   27                                                            
CONECT   57   28                                                            
CONECT   58   29                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  124    0
END

RDKit          3D

58 62  0  0  0  0  0  0  0  0999 V2000
   -1.6893   -0.1489   -3.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481    1.0905   -2.0235 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006    0.9074   -0.5407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4093    2.0576    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618    1.4836    1.0096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8979    1.9676    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9521    2.8480   -0.4587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689    1.2909    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698   -0.1396    0.4303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6658   -0.9285    1.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7071   -0.6255    0.0968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6861   -2.0141    0.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -0.0150    0.8879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3121   -0.2141    0.3037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716   -1.2479    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617   -2.4242    0.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0973   -1.0476    0.3193 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7156   -2.3409   -0.7784 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1145   -2.1308   -2.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -1.0739    1.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090    0.1270    1.7147 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0818   -0.2051    2.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -0.9205    3.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3024    0.2927    1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409    0.3233   -0.0234 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0860    1.6350   -0.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925   -0.3175   -0.4090 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7464   -0.3482   -1.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555    0.5310    0.2388 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4187    0.2747   -0.1693 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    0.9916   -0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747    1.7476   -1.8092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -1.1395   -2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4774    0.0032   -4.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027   -0.1694   -3.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    2.9554   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    2.2401    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6760    1.8216    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646    1.3337    1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0622    1.8179    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7547   -0.2789   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6464   -0.7596    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808   -0.5687   -1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606   -2.1172    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -0.4226    1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773   -1.0776   -2.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385   -2.3555   -2.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194   -2.7653   -3.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -2.0229    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735   -0.9964    2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772    0.9522    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4961    1.3506    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845   -0.2830    1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9619   -0.2025   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8609    2.1670   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855   -1.3449    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291   -1.1558   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0650    1.5919    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  6
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 14  3  1  0
 30 17  1  0
 31  3  1  0
 13  5  1  0
 29 21  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  1
  8 39  1  0
  8 40  1  0
  9 41  1  6
 10 42  1  0
 11 43  1  6
 12 44  1  0
 13 45  1  1
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  1
 24 52  1  0
 24 53  1  0
 25 54  1  6
 26 55  1  0
 27 56  1  1
 28 57  1  0
 29 58  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R,4S,5R,6S,9R,11R,14S,15R,16S,19R)-5,6,15,16-Tetrahydroxy-1,11-bis(methylsulphanyl)-3,13-diazapentacyclo[11.7.0.0,.0,.0,]icosane-2,8,12,18-tetrone	Generator

Chemical Formula

C₂₀H₂₆N₂O₈S₂

Average Mass

486.5500 Da

Monoisotopic Mass

486.11306 Da

IUPAC Name

(1R,4S,5R,6S,9R,11R,14S,15R,16S,19R)-5,6,15,16-tetrahydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{14,19}]icosane-2,8,12,18-tetrone

Traditional Name

(1R,4S,5R,6S,9R,11R,14S,15R,16S,19R)-5,6,15,16-tetrahydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{14,19}]icosane-2,8,12,18-tetrone

CAS Registry Number

Not Available

SMILES

CS[C@@]12C[C@@H]3[C@@H]([C@@H](O)[C@@H](O)CC3=O)N1C(=O)[C@@]1(C[C@@H]3[C@@H]([C@@H](O)[C@@H](O)CC3=O)N1C2=O)SC

InChI Identifier

InChI=1S/C20H26N2O8S2/c1-31-19-5-7-9(23)3-11(25)15(27)13(7)21(19)18(30)20(32-2)6-8-10(24)4-12(26)16(28)14(8)22(20)17(19)29/h7-8,11-16,25-28H,3-6H2,1-2H3/t7-,8-,11-,12-,13-,14-,15-,16-,19+,20+/m0/s1

InChI Key

KIFUAYSXLVXNEJ-ZHJPTRFQSA-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
Epicoccum nigrum	NPAtlas	19919067

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Indole or derivatives
Thiodioxopiperazine
Dioxopiperazine
2,5-dioxopiperazine
N-alkylpiperazine
1,4-diazinane
Piperazine
Cyclic alcohol
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Ketone
Lactam
Secondary alcohol
Azacycle
Organoheterocyclic compound
Dialkylthioether
Sulfenyl compound
Hemithioaminal
Polyol
Thioether
Carbonyl group
Organic oxygen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	ALOGPS
logP	-1.3	ChemAxon
logS	-0.96	ALOGPS
pKa (Strongest Acidic)	12.87	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	155.68 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	113.58 m³·mol⁻¹	ChemAxon
Polarizability	46.48 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA015040

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00047860

Chemspider ID

24659255

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44614254

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Epicoccin H (NP0008869)

MOL for NP0008869 (Epicoccin H)

3D MOL for NP0008869 (Epicoccin H)

3D SDF for NP0008869 (Epicoccin H)

3D-SDF for NP0008869 (Epicoccin H)

PDB for NP0008869 (Epicoccin H)

3D PDB for NP0008869 (Epicoccin H)

SMILES for NP0008869 (Epicoccin H)

INCHI for NP0008869 (Epicoccin H)

Structure for NP0008869 (Epicoccin H)

3D Structure for NP0008869 (Epicoccin H)