NP-MRD: Showing NP-Card for megalomicin c2 (NP0234143)

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Record Information

Version

2.0

Created at

2022-09-06 16:00:51 UTC

Updated at

2022-09-06 16:00:51 UTC

NP-MRD ID

NP0234143

Secondary Accession Numbers

None

Natural Product Identification

Common Name

megalomicin c2

Description

Megalomicin c2 belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Thus, megalomicin C2 is considered to be a macrolide. Megalomicin c2 is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. megalomicin c2 is found in Micromonospora megalomicea. Based on a literature review very few articles have been published on Megalomicin c2.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652309062218002D          

 68 71  0  0  1  0            999 V2000
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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M  END

  Mrv1652309062218002D          

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> <DATABASE_ID>
NP0234143

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C49H86N2O17/c1-18-34-49(13,59)42(57)26(5)38(54)24(3)22-47(11,68-36-21-33(51(16)17)39(55)29(8)61-36)43(66-46-40(56)32(50(14)15)20-25(4)60-46)27(6)41(28(7)45(58)63-34)65-37-23-48(12,67-31(10)52)44(30(9)62-37)64-35(53)19-2/h24-30,32-34,36-37,39-44,46,55-57,59H,18-23H2,1-17H3/t24-,25-,26+,27+,28-,29+,30+,32+,33-,34-,36+,37+,39+,40-,41+,42-,43-,44+,46+,47-,48-,49-/m1/s1

> <INCHI_KEY>
UAXBWJGWBJFVPK-ADJRBOKUSA-N

> <FORMULA>
C49H86N2O17

> <MOLECULAR_WEIGHT>
975.224

> <EXACT_MASS>
974.592649317

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
104.78231604933444

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,6R)-4-(acetyloxy)-6-{[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-7-{[(2S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-2,4-dimethyloxan-3-yl propanoate

> <JCHEM_LOGP>
4.421507929666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.080357548941702

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.542812739010273

> <JCHEM_PKA_STRONGEST_BASIC>
8.68416467786875

> <JCHEM_POLAR_SURFACE_AREA>
238.74999999999991

> <JCHEM_REFRACTIVITY>
245.30150000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
megalomicin C2

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.000  -6.160   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       9.336  -2.310   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.861 -10.687   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.851  -8.973   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.841 -10.152   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.358  -9.885   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.348 -11.065   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      11.864 -10.797   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      12.391  -9.350   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.854 -11.977   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.821 -12.512   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.811 -13.691   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.304 -12.779   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.778 -14.226   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.315 -11.599   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.850 -11.283   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.860 -12.997   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.428  -5.684   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.723  -1.720   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -0.723  -1.720   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       0.093  -0.414   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.632  -0.468   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -0.630   0.945   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   63                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   62                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   60                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22   17   27                                                  
CONECT   27   26                                                            
CONECT   28   15   29   30   42                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   41                                                  
CONECT   32   31   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   41                                                  
CONECT   40   39                                                            
CONECT   41   39   31                                                       
CONECT   42   28   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51   55   57                                                  
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   54   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   12   61                                                  
CONECT   61   60                                                            
CONECT   62   10   63                                                       
CONECT   63   62    6   64   65                                             
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  142    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₉H₈₆N₂O₁₇

Average Mass

975.2240 Da

Monoisotopic Mass

974.59265 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)N(C)C

InChI Identifier

InChI=1S/C49H86N2O17/c1-18-34-49(13,59)42(57)26(5)38(54)24(3)22-47(11,68-36-21-33(51(16)17)39(55)29(8)61-36)43(66-46-40(56)32(50(14)15)20-25(4)60-46)27(6)41(28(7)45(58)63-34)65-37-23-48(12,67-31(10)52)44(30(9)62-37)64-35(53)19-2/h24-30,32-34,36-37,39-44,46,55-57,59H,18-23H2,1-17H3/t24-,25-,26+,27+,28-,29+,30+,32+,33-,34-,36+,37+,39+,40-,41+,42-,43-,44+,46+,47-,48-,49-/m1/s1

InChI Key

UAXBWJGWBJFVPK-ADJRBOKUSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Micromonospora megalomicea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Macrolide
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Monosaccharide
Oxane
Tertiary alcohol
Amino acid or derivatives
Carboxylic acid ester
Ketone
Lactone
Cyclic ketone
Secondary alcohol
1,2-aminoalcohol
Tertiary amine
Tertiary aliphatic amine
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Alcohol
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Amine
Organic nitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

macrolide (CHEBI:29627 )
Macrolides and lactone polyketides (C11988 )
Macrolides and lactone polyketides (LMPK04000029 )

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

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

391739

KEGG Compound ID

C11988

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

443563

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for megalomicin c2 (NP0234143)

MOL for NP0234143 (megalomicin c2)

3D MOL for NP0234143 (megalomicin c2)

3D SDF for NP0234143 (megalomicin c2)

3D-SDF for NP0234143 (megalomicin c2)

PDB for NP0234143 (megalomicin c2)

3D PDB for NP0234143 (megalomicin c2)

SMILES for NP0234143 (megalomicin c2)

INCHI for NP0234143 (megalomicin c2)

Structure for NP0234143 (megalomicin c2)

3D Structure for NP0234143 (megalomicin c2)