NP-MRD: Showing NP-Card for Selethramide (NP0331836)

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Record Information

Version

2.0

Created at

2023-09-20 20:01:51 UTC

Updated at

2024-09-03 04:17:10 UTC

NP-MRD ID

NP0331836

Natural Product DOI

https://doi.org/10.57994/0942

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Selethramide

Description

Selethramide was first documented in 2023 (PMID: 37812712). Based on a literature review very few articles have been published on Selethramide.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 09202320012D          

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M  END


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> <DATABASE_ID>
NP0331836

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)C[C@@H](C)O)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C89H158N18O28/c1-41(2)23-53(72(117)93-60(30-48(15)16)80(125)104-69(40-114)87(132)107-71-52(22)135-89(134)62(32-50(19)20)100-76(121)56(26-44(7)8)98-83(128)65(36-110)102-78(123)59(29-47(13)14)94-75(120)61(31-49(17)18)99-88(71)133)95-82(127)64(35-109)101-77(122)57(27-45(9)10)91-74(119)55(25-43(5)6)97-85(130)67(38-112)106-86(131)68(39-113)103-79(124)58(28-46(11)12)92-73(118)54(24-42(3)4)96-84(129)66(37-111)105-81(126)63(34-108)90-70(116)33-51(21)115/h41-69,71,108-115H,23-40H2,1-22H3,(H,90,116)(H,91,119)(H,92,118)(H,93,117)(H,94,120)(H,95,127)(H,96,129)(H,97,130)(H,98,128)(H,99,133)(H,100,121)(H,101,122)(H,102,123)(H,103,124)(H,104,125)(H,105,126)(H,106,131)(H,107,132)/t51-,52?,53+,54-,55-,56+,57+,58+,59+,60+,61?,62+,63-,64-,65-,66-,67+,68-,69-,71?/m1/s1

> <INCHI_KEY>
KSNRPUCSERMQFC-LUJSQDRLSA-N

> <FORMULA>
C89H158N18O28

> <MOLECULAR_WEIGHT>
1928.341

> <EXACT_MASS>
1927.14929652

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
293

> <JCHEM_AVERAGE_POLARIZABILITY>
203.17285257284902

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
26

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(1R)-2-hydroxy-1-{[(1S)-2-hydroxy-1-{[(1R)-1-{[(1S)-1-{[(1R)-2-hydroxy-1-{[(1S)-1-{[(1S)-1-{[(1R)-2-hydroxy-1-{[(3S,6S,9R,12S,15S,18R,19R)-9-(hydroxymethyl)-19-methyl-3,6,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}ethyl]-2-[(2R)-2-[(2R)-3-hydroxy-2-[(2R)-3-hydroxy-2-[(3R)-3-hydroxybutanamido]propanamido]propanamido]-4-methylpentanamido]-4-methylpentanamide

> <JCHEM_LOGP>
-4.797479972000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.416606497305374

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.065331775084395

> <JCHEM_POLAR_SURFACE_AREA>
711.9399999999999

> <JCHEM_REFRACTIVITY>
484.8294999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
54

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1R)-2-hydroxy-1-{[(1S)-2-hydroxy-1-{[(1R)-1-{[(1S)-1-{[(1R)-2-hydroxy-1-{[(1S)-1-{[(1S)-1-{[(1R)-2-hydroxy-1-{[(3S,6S,9R,12S,15S,18R,19R)-9-(hydroxymethyl)-19-methyl-3,6,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}ethyl]-2-[(2R)-2-[(2R)-3-hydroxy-2-[(2R)-3-hydroxy-2-[(3R)-3-hydroxybutanamido]propanamido]propanamido]-4-methylpentanamido]-4-methylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-SEP-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-SEP-23         0                                  
HETATM    1  C   UNK     0     -12.524 -39.738   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.858 -38.968   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.858 -37.428   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -15.192 -39.738   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -15.192 -41.278   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0     -16.525 -42.048   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0     -17.859 -41.278   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -17.859 -39.738   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -19.193 -42.048   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -19.193 -43.588   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.859 -44.358   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.525 -43.588   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -17.859 -45.898   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0     -20.526 -41.278   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0     -21.860 -42.048   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -21.860 -43.588   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -23.194 -41.278   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -23.194 -39.738   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -24.527 -38.968   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0     -24.527 -42.048   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0     -25.861 -41.278   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -25.861 -39.738   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -27.195 -42.048   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -27.195 -43.588   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -25.861 -44.358   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0     -28.528 -41.278   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0     -29.862 -42.048   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -29.862 -43.588   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -31.196 -41.278   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -32.529 -42.048   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -32.529 -43.588   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -33.863 -41.278   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -13.858 -42.048   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -13.858 -43.588   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0     -12.524 -41.278   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0     -11.191 -42.048   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.191 -43.588   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -9.857 -44.358   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -9.857 -41.278   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.857 -39.738   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      -8.523 -42.048   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      -7.189 -41.278   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.189 -39.738   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.856 -38.968   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.856 -42.048   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.856 -43.588   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0      -4.522 -41.278   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      -3.188 -42.048   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.188 -43.588   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.855 -44.358   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.521 -43.588   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.855 -45.898   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.855 -41.278   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.855 -39.738   0.000  0.00  0.00           O+0
HETATM   55  N   UNK     0      -0.521 -42.048   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       0.813 -41.278   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.813 -39.738   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.146 -38.968   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.146 -37.428   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       3.480 -39.738   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.146 -42.048   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       2.146 -43.588   0.000  0.00  0.00           O+0
HETATM   63  N   UNK     0       3.480 -41.278   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0       4.814 -42.048   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.814 -43.588   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       6.147 -44.358   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       6.147 -41.278   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       6.147 -39.738   0.000  0.00  0.00           O+0
HETATM   69  N   UNK     0       7.481 -42.048   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0       8.815 -41.278   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       8.815 -39.738   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      10.148 -38.968   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      10.148 -37.428   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      11.482 -39.738   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      10.148 -42.048   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      10.148 -43.588   0.000  0.00  0.00           O+0
HETATM   77  N   UNK     0      11.482 -41.278   0.000  0.00  0.00           N+0
HETATM   78  C   UNK     0      12.816 -42.048   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      12.816 -43.588   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      14.149 -44.358   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      15.483 -43.588   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      14.149 -45.898   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      14.149 -41.278   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      14.149 -39.738   0.000  0.00  0.00           O+0
HETATM   85  N   UNK     0      15.483 -42.048   0.000  0.00  0.00           N+0
HETATM   86  C   UNK     0      16.817 -41.278   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      16.817 -39.738   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      15.483 -38.968   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0      18.150 -42.048   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0      18.150 -43.588   0.000  0.00  0.00           O+0
HETATM   91  N   UNK     0      19.484 -41.278   0.000  0.00  0.00           N+0
HETATM   92  C   UNK     0      20.818 -42.048   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      21.092 -40.533   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0      20.027 -39.421   0.000  0.00  0.00           O+0
HETATM   95  N   UNK     0      22.618 -40.325   0.000  0.00  0.00           N+0
HETATM   96  C   UNK     0      23.287 -41.712   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      24.366 -40.614   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      23.954 -39.130   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      22.463 -38.744   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      25.033 -38.031   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      24.817 -42.417   0.000  0.00  0.00           C+0
HETATM  102  O   UNK     0      26.055 -41.501   0.000  0.00  0.00           O+0
HETATM  103  N   UNK     0      25.025 -43.943   0.000  0.00  0.00           N+0
HETATM  104  C   UNK     0      26.451 -44.526   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      27.668 -43.583   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      29.094 -44.166   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      30.311 -43.223   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      29.301 -45.692   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      26.658 -46.052   0.000  0.00  0.00           C+0
HETATM  110  O   UNK     0      25.441 -46.995   0.000  0.00  0.00           O+0
HETATM  111  N   UNK     0      28.084 -46.635   0.000  0.00  0.00           N+0
HETATM  112  C   UNK     0      28.292 -48.161   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      29.717 -48.744   0.000  0.00  0.00           C+0
HETATM  114  O   UNK     0      30.935 -47.801   0.000  0.00  0.00           O+0
HETATM  115  C   UNK     0      27.074 -49.104   0.000  0.00  0.00           C+0
HETATM  116  O   UNK     0      27.282 -50.630   0.000  0.00  0.00           O+0
HETATM  117  N   UNK     0      25.649 -48.521   0.000  0.00  0.00           N+0
HETATM  118  C   UNK     0      24.431 -49.464   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0      24.639 -50.990   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0      23.421 -51.933   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0      23.629 -53.459   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0      21.996 -51.350   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0      23.006 -48.881   0.000  0.00  0.00           C+0
HETATM  124  O   UNK     0      21.788 -49.824   0.000  0.00  0.00           O+0
HETATM  125  N   UNK     0      22.798 -47.355   0.000  0.00  0.00           N+0
HETATM  126  C   UNK     0      21.372 -46.772   0.000  0.00  0.00           C+0
HETATM  127  C   UNK     0      20.155 -47.715   0.000  0.00  0.00           C+0
HETATM  128  C   UNK     0      18.729 -47.132   0.000  0.00  0.00           C+0
HETATM  129  C   UNK     0      17.512 -48.075   0.000  0.00  0.00           C+0
HETATM  130  C   UNK     0      18.522 -45.606   0.000  0.00  0.00           C+0
HETATM  131  C   UNK     0      21.165 -45.246   0.000  0.00  0.00           C+0
HETATM  132  O   UNK     0      22.382 -44.303   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0      19.739 -44.663   0.000  0.00  0.00           O+0
HETATM  134  C   UNK     0      19.531 -43.137   0.000  0.00  0.00           C+0
HETATM  135  C   UNK     0      18.562 -44.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   33                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    5   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   48   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   56   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   65   67                                                  
CONECT   65   64   66                                                       
CONECT   66   65                                                            
CONECT   67   64   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69   71   75                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72                                                            
CONECT   75   70   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78                                                       
CONECT   78   77   79   83                                                  
CONECT   79   78   80                                                       
CONECT   80   79   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80                                                            
CONECT   83   78   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83   86                                                       
CONECT   86   85   87   89                                                  
CONECT   87   86   88                                                       
CONECT   88   87                                                            
CONECT   89   86   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89   92                                                       
CONECT   92   91   93  134                                                  
CONECT   93   92   94   95                                                  
CONECT   94   93                                                            
CONECT   95   93   96                                                       
CONECT   96   95   97  101                                                  
CONECT   97   96   98                                                       
CONECT   98   97   99  100                                                  
CONECT   99   98                                                            
CONECT  100   98                                                            
CONECT  101   96  102  103                                                  
CONECT  102  101                                                            
CONECT  103  101  104                                                       
CONECT  104  103  105  109                                                  
CONECT  105  104  106                                                       
CONECT  106  105  107  108                                                  
CONECT  107  106                                                            
CONECT  108  106                                                            
CONECT  109  104  110  111                                                  
CONECT  110  109                                                            
CONECT  111  109  112                                                       
CONECT  112  111  113  115                                                  
CONECT  113  112  114                                                       
CONECT  114  113                                                            
CONECT  115  112  116  117                                                  
CONECT  116  115                                                            
CONECT  117  115  118                                                       
CONECT  118  117  119  123                                                  
CONECT  119  118  120                                                       
CONECT  120  119  121  122                                                  
CONECT  121  120                                                            
CONECT  122  120                                                            
CONECT  123  118  124  125                                                  
CONECT  124  123                                                            
CONECT  125  123  126                                                       
CONECT  126  125  127  131                                                  
CONECT  127  126  128                                                       
CONECT  128  127  129  130                                                  
CONECT  129  128                                                            
CONECT  130  128                                                            
CONECT  131  126  132  133                                                  
CONECT  132  131                                                            
CONECT  133  131  134                                                       
CONECT  134  133   92  135                                                  
CONECT  135  134                                                            
MASTER        0    0    0    0    0    0    0    0  135    0  270    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈₉H₁₅₈N₁₈O₂₈

Average Mass

1928.3410 Da

Monoisotopic Mass

1927.14930 Da

IUPAC Name

(2S)-N-[(1R)-2-hydroxy-1-{[(1S)-2-hydroxy-1-{[(1R)-1-{[(1S)-1-{[(1R)-2-hydroxy-1-{[(1S)-1-{[(1S)-1-{[(1R)-2-hydroxy-1-{[(3S,6S,9R,12S,15S,18R,19R)-9-(hydroxymethyl)-19-methyl-3,6,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}ethyl]-2-[(2R)-2-[(2R)-3-hydroxy-2-[(2R)-3-hydroxy-2-[(3R)-3-hydroxybutanamido]propanamido]propanamido]-4-methylpentanamido]-4-methylpentanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)C[C@@H](C)O)C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O

InChI Identifier

InChI=1S/C89H158N18O28/c1-41(2)23-53(72(117)93-60(30-48(15)16)80(125)104-69(40-114)87(132)107-71-52(22)135-89(134)62(32-50(19)20)100-76(121)56(26-44(7)8)98-83(128)65(36-110)102-78(123)59(29-47(13)14)94-75(120)61(31-49(17)18)99-88(71)133)95-82(127)64(35-109)101-77(122)57(27-45(9)10)91-74(119)55(25-43(5)6)97-85(130)67(38-112)106-86(131)68(39-113)103-79(124)58(28-46(11)12)92-73(118)54(24-42(3)4)96-84(129)66(37-111)105-81(126)63(34-108)90-70(116)33-51(21)115/h41-69,71,108-115H,23-40H2,1-22H3,(H,90,116)(H,91,119)(H,92,118)(H,93,117)(H,94,120)(H,95,127)(H,96,129)(H,97,130)(H,98,128)(H,99,133)(H,100,121)(H,101,122)(H,102,123)(H,103,124)(H,104,125)(H,105,126)(H,106,131)(H,107,132)/t51-,52?,53+,54-,55-,56+,57+,58+,59+,60+,61?,62+,63-,64-,65-,66-,67+,68-,69-,71?/m1/s1

InChI Key

KSNRPUCSERMQFC-LUJSQDRLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 601 MHz, CD3OD, experimental)	michael_recchia@sfu.ca	Not Available	Not Available	2023-09-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	michael_recchia@sfu.ca	Not Available	Not Available	2023-09-20	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 601 MHz, CD3OD, experimental)	michael_recchia@sfu.ca	Not Available	Not Available	2023-09-20	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 601 MHz, CD3OD, experimental)	michael_recchia@sfu.ca	Not Available	Not Available	2023-09-20	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 601 MHz, CD3OD, experimental)	michael_recchia@sfu.ca	Not Available	Not Available	2023-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 601 MHz, CD3OD, experimental)	michael_recchia@sfu.ca	Not Available	Not Available	2023-09-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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	-4.8	ChemAxon
pKa (Strongest Acidic)	11.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	26	ChemAxon
Polar Surface Area	711.94 Å²	ChemAxon
Rotatable Bond Count	54	ChemAxon
Refractivity	484.83 m³·mol⁻¹	ChemAxon
Polarizability	203.17 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Romanowski SB, Lee S, Kunakom S, Paulo BS, Recchia MJJ, Liu DY, Cavanagh H, Linington RG, Eustaquio AS: Identification of the lipodepsipeptide selethramide encoded in a giant nonribosomal peptide synthetase from a Burkholderia bacterium. Proc Natl Acad Sci U S A. 2023 Oct 17;120(42):e2304668120. doi: 10.1073/pnas.2304668120. Epub 2023 Oct 9. [PubMed:37812712 ]

Showing NP-Card for Selethramide (NP0331836)

MOL for NP0331836 (Selethramide)

3D MOL for NP0331836 (Selethramide)

3D SDF for NP0331836 (Selethramide)

3D-SDF for NP0331836 (Selethramide)

PDB for NP0331836 (Selethramide)

3D PDB for NP0331836 (Selethramide)

SMILES for NP0331836 (Selethramide)

INCHI for NP0331836 (Selethramide)

Structure for NP0331836 (Selethramide)

3D Structure for NP0331836 (Selethramide)