NP-MRD: Showing NP-Card for Cavomycin B (NP0332525)

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Record Information

Version

1.0

Created at

2024-02-21 04:02:58 UTC

Updated at

2024-04-19 10:10:24 UTC

NP-MRD ID

NP0332525

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cavomycin B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02212404032D          

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M  END


  Mrv2104 02212404032D          

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 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 47 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  2  0  0  0  0
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 58 59  1  0  0  0  0
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 70 71  2  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 73 77  1  0  0  0  0
 77 78  2  0  0  0  0
 77 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332525

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C54H92N6O19/c1-22(2)34(49(68)69)55-46(65)40(28(13)14)77-53(73)38(26(9)10)57-44(63)32(20)75-51(71)36(24(5)6)60-48(67)42(30(17)18)79-54(74)39(27(11)12)58-45(64)33(21)76-50(70)35(23(3)4)59-47(66)41(29(15)16)78-52(72)37(25(7)8)56-43(62)31(19)61/h22-42,61H,1-21H3,(H,55,65)(H,56,62)(H,57,63)(H,58,64)(H,59,66)(H,60,67)(H,68,69)

> <INCHI_KEY>
HWYNAZBWEARWFV-UHFFFAOYNA-N

> <FORMULA>
C54H92N6O19

> <MOLECULAR_WEIGHT>
1129.353

> <EXACT_MASS>
1128.641724766

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
171

> <JCHEM_AVERAGE_POLARIZABILITY>
117.2893624282392

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{[2-(2-{[2-(2-{[2-(2-{[2-(2-{[2-(2-hydroxypropanamido)-3-methylbutanoyl]oxy}-3-methylbutanamido)-3-methylbutanoyl]oxy}propanamido)-3-methylbutanoyl]oxy}-3-methylbutanamido)-3-methylbutanoyl]oxy}propanamido)-3-methylbutanoyl]oxy}-3-methylbutanamido)-3-methylbutanoic acid

> <JCHEM_LOGP>
5.259721523333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.303498364158898

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7660095591136646

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4633528447191497

> <JCHEM_POLAR_SURFACE_AREA>
363.62999999999994

> <JCHEM_REFRACTIVITY>
280.32260000000025

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{[2-(2-{[2-(2-{[2-(2-{[2-(2-{[2-(2-hydroxypropanamido)-3-methylbutanoyl]oxy}-3-methylbutanamido)-3-methylbutanoyl]oxy}propanamido)-3-methylbutanoyl]oxy}-3-methylbutanamido)-3-methylbutanoyl]oxy}propanamido)-3-methylbutanoyl]oxy}-3-methylbutanamido)-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-FEB-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-FEB-24         0                                  
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HETATM    2  C   UNK     0       2.310 -44.011   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.229 -45.549   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.682 -43.312   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.763 -41.774   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       4.974 -44.151   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.346 -43.452   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.427 -41.914   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.799 -41.215   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.135 -41.075   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.637 -44.291   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.557 -45.829   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.010 -43.592   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.301 -44.431   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.220 -45.969   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.512 -46.808   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.848 -46.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.673 -43.732   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.754 -42.194   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      12.965 -44.571   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      14.337 -43.872   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.418 -42.334   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.790 -41.635   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.126 -41.495   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.628 -44.710   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.548 -46.248   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      17.001 -44.011   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.292 -44.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.211 -46.388   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.664 -44.151   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      19.745 -42.613   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      20.956 -44.990   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      22.328 -44.291   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.409 -42.753   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.781 -42.054   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.117 -41.914   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.620 -45.130   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      23.539 -46.668   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      24.992 -44.431   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      26.283 -45.270   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.203 -46.808   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.494 -47.646   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.830 -47.507   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      27.655 -44.571   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      27.736 -43.033   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0      28.947 -45.409   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      30.319 -44.710   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      30.400 -43.173   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      31.772 -42.474   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      29.108 -42.334   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      31.611 -45.549   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      31.530 -47.087   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      32.983 -44.850   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      34.274 -45.689   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      34.194 -47.227   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      35.647 -44.990   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      35.727 -43.452   0.000  0.00  0.00           O+0
HETATM   58  N   UNK     0      36.938 -45.829   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      38.310 -45.130   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      38.391 -43.592   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      39.763 -42.893   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      37.099 -42.753   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      39.602 -45.969   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      39.521 -47.507   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      40.974 -45.270   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      42.265 -46.109   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      42.185 -47.646   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      43.476 -48.485   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      40.812 -48.345   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      43.638 -45.409   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      43.718 -43.872   0.000  0.00  0.00           O+0
HETATM   72  N   UNK     0      44.929 -46.248   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0      46.301 -45.549   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      47.593 -46.388   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      48.965 -45.689   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      47.512 -47.926   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      46.382 -44.011   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      45.091 -43.173   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      47.754 -43.312   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   33   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   40   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   51                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   47   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60   63                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   59   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67   70                                                  
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   66   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72   74   77                                                  
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74                                                            
CONECT   77   73   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  156    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₉₂N₆O₁₉

Average Mass

1129.3530 Da

Monoisotopic Mass

1128.64172 Da

IUPAC Name

2-(2-{[2-(2-{[2-(2-{[2-(2-{[2-(2-{[2-(2-hydroxypropanamido)-3-methylbutanoyl]oxy}-3-methylbutanamido)-3-methylbutanoyl]oxy}propanamido)-3-methylbutanoyl]oxy}-3-methylbutanamido)-3-methylbutanoyl]oxy}propanamido)-3-methylbutanoyl]oxy}-3-methylbutanamido)-3-methylbutanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(O)=O

InChI Identifier

InChI=1/C54H92N6O19/c1-22(2)34(49(68)69)55-46(65)40(28(13)14)77-53(73)38(26(9)10)57-44(63)32(20)75-51(71)36(24(5)6)60-48(67)42(30(17)18)79-54(74)39(27(11)12)58-45(64)33(21)76-50(70)35(23(3)4)59-47(66)41(29(15)16)78-52(72)37(25(7)8)56-43(62)31(19)61/h22-42,61H,1-21H3,(H,55,65)(H,56,62)(H,57,63)(H,58,64)(H,59,66)(H,60,67)(H,68,69)

InChI Key

HWYNAZBWEARWFV-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	whwang@snu.ac.kr	Seoul National University	Weihong Wang	2024-02-21	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 176 MHz, C2D6OS, experimental)	whwang@snu.ac.kr	Seoul National University	Weihong Wang	2024-02-21	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	whwang@snu.ac.kr	Seoul National University	Weihong Wang	2024-02-21	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	whwang@snu.ac.kr	Seoul National University	Weihong Wang	2024-02-21	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	whwang@snu.ac.kr	Seoul National University	Weihong Wang	2024-02-21	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	whwang@snu.ac.kr	Seoul National University	Weihong Wang	2024-02-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700.3035015 MHz, C2D6OS, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176.107303605 MHz, C2D6OS, 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

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	5.26	ChemAxon
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	280.32 m³·mol⁻¹	ChemAxon
Polarizability	117.29 Å³	ChemAxon
Number of Rings	0	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

Not Available

References

General References

Not Available

Showing NP-Card for Cavomycin B (NP0332525)

MOL for NP0332525 (Cavomycin B)

3D MOL for NP0332525 (Cavomycin B)

3D SDF for NP0332525 (Cavomycin B)

3D-SDF for NP0332525 (Cavomycin B)

PDB for NP0332525 (Cavomycin B)

3D PDB for NP0332525 (Cavomycin B)

SMILES for NP0332525 (Cavomycin B)

INCHI for NP0332525 (Cavomycin B)

Structure for NP0332525 (Cavomycin B)

3D Structure for NP0332525 (Cavomycin B)