NP-MRD: Showing NP-Card for daklakamitocin D (NP0351837)

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Record Information

Version

2.0

Created at

2025-11-09 14:00:03 UTC

Updated at

2025-11-10 01:00:47 UTC

NP-MRD ID

NP0351837

Natural Product DOI

https://doi.org/10.57994/4907

Secondary Accession Numbers

None

Natural Product Identification

Common Name

daklakamitocin D

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05162307122D          

 57 61  0  0  1  0            999 V2000
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M  END


  Mrv2104 05162307122D          

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M  END
> <DATABASE_ID>
NP0351837

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12O[C@@]1(C)[C@H](CC(=O)N([C@@H]1O[C@H](CO)[C@@H](OC(N)=O)[C@H](OC)[C@H]1O)C1=C(Br)C(O)=CC(CC(C)=CC=C[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@H]2C)=C1)OC(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C36H49BrN4O15/c1-16-8-7-9-23(50-5)36(49)14-21(53-34(48)40-36)17(2)30-35(3,56-30)24(54-33(47)39-4)13-25(44)41(19-11-18(10-16)12-20(43)26(19)37)31-27(45)29(51-6)28(55-32(38)46)22(15-42)52-31/h7-9,11-12,17,21-24,27-31,42-43,45,49H,10,13-15H2,1-6H3,(H2,38,46)(H,39,47)(H,40,48)/b9-7-,16-8+/t17-,21+,22-,23-,24?,27-,28-,29-,30+,31-,35+,36+/m1/s1

> <INCHI_KEY>
IWVZRZUIGAJQDG-RRJYXXTLSA-N

> <FORMULA>
C36H49BrN4O15

> <MOLECULAR_WEIGHT>
857.705

> <EXACT_MASS>
856.23778

$$$$

HEADER    PROTEIN                                 16-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-23         0                                  
HETATM    1  O   UNK     0      -3.316  -1.691   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.793  -1.460   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.815  -2.676   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.745  -2.468   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.069  -3.338   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.628  -3.547   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.897  -2.031   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.143  -3.882   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.685  -4.039   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.257  -4.015   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.806  -3.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.859  -2.596   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.495  -3.998   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      12.427  -2.590   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      13.246  -1.266   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.496   0.102   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.928   0.173   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.826   1.309   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.261   1.168   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       8.102  -0.363   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       6.789   1.619   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.875   2.859   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.916   2.669   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.442   0.848   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.571   2.382   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.306   3.261   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       4.435   4.796   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       5.829   5.452   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.913   2.606   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.253   1.824   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.723   2.045   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.096   3.451   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.361   2.753   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.160  -1.194   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.785  -1.305   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.540  -5.145   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.734  -6.457   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.264  -0.995   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.316   0.247   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       1.259   1.504   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       0.339   2.739   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.190   2.559   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.111   3.794   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.640   3.614   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.249   2.200   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.502   5.208   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.422   6.443   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.952   6.263   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      -4.561   4.849   0.000  0.00  0.00           N+0
HETATM   50  O   UNK     0      -4.872   7.498   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.028   5.388   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.637   6.802   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -0.284   8.037   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.948   4.153   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       2.478   4.333   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -1.224  -0.018   0.000  0.00  0.00           C+0
HETATM   57 Br   UNK     0      -2.196   1.177   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3   56                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   38                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   36                                                  
CONECT   12   11   13   14   34                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   35                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   34                                                  
CONECT   18   17   19   33                                                  
CONECT   19   18   20   21   23                                             
CONECT   20   19                                                            
CONECT   21   19   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21   19                                                       
CONECT   24   21   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26                                                            
CONECT   30   24   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31                                                            
CONECT   33   18                                                            
CONECT   34   17   12                                                       
CONECT   35   15                                                            
CONECT   36   11   37                                                       
CONECT   37   36                                                            
CONECT   38    4   39                                                       
CONECT   39   38   40   56                                                  
CONECT   40   39   31   41                                                  
CONECT   41   40   42   54                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   46   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   51   41   55                                                  
CONECT   55   54                                                            
CONECT   56   39    2   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₉BrN₄O₁₅

Average Mass

857.7050 Da

Monoisotopic Mass

856.23778 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12O[C@@]1(C)[C@H](CC(=O)N([C@@H]1O[C@H](CO)[C@@H](OC(N)=O)[C@H](OC)[C@H]1O)C1=C(Br)C(O)=CC(CC(C)=CC=C[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@H]2C)=C1)OC(=O)NC

InChI Identifier

InChI=1S/C36H49BrN4O15/c1-16-8-7-9-23(50-5)36(49)14-21(53-34(48)40-36)17(2)30-35(3,56-30)24(54-33(47)39-4)13-25(44)41(19-11-18(10-16)12-20(43)26(19)37)31-27(45)29(51-6)28(55-32(38)46)22(15-42)52-31/h7-9,11-12,17,21-24,27-31,42-43,45,49H,10,13-15H2,1-6H3,(H2,38,46)(H,39,47)(H,40,48)/b9-7-,16-8+/t17-,21+,22-,23-,24?,27-,28-,29-,30+,31-,35+,36+/m1/s1

InChI Key

IWVZRZUIGAJQDG-RRJYXXTLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	kmoon@khu.ac.kr	Kyung Hee University	Kyuho Moon	2025-11-09	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	kmoon@khu.ac.kr	Kyung Hee University	Kyuho Moon	2025-11-09	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	kmoon@khu.ac.kr	Kyung Hee University	Kyuho Moon	2025-11-09	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	kmoon@khu.ac.kr	Kyung Hee University	Kyuho Moon	2025-11-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, C2D6OS, experimental)	kmoon@khu.ac.kr	Kyung Hee University	Kyuho Moon	2025-11-09	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	kmoon@khu.ac.kr	Kyung Hee University	Kyuho Moon	2025-11-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C2D6OS, experimental)	kmoon@khu.ac.kr	Kyung Hee University	Kyuho Moon	2025-11-09	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

External Links

Not Available

References

General References

Showing NP-Card for daklakamitocin D (NP0351837)

MOL for NP0351837 (daklakamitocin D)

3D MOL for NP0351837 (daklakamitocin D)

3D SDF for NP0351837 (daklakamitocin D)

3D-SDF for NP0351837 (daklakamitocin D)

PDB for NP0351837 (daklakamitocin D)

3D PDB for NP0351837 (daklakamitocin D)

SMILES for NP0351837 (daklakamitocin D)

INCHI for NP0351837 (daklakamitocin D)

Structure for NP0351837 (daklakamitocin D)

3D Structure for NP0351837 (daklakamitocin D)