NP-MRD: Showing NP-Card for phoslactomycin K (NP0331253)

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Record Information

Version

2.0

Created at

2022-12-22 04:34:52 UTC

Updated at

2024-09-03 04:15:06 UTC

NP-MRD ID

NP0331253

Natural Product DOI

https://doi.org/10.57994/0151

Secondary Accession Numbers

None

Natural Product Identification

Common Name

phoslactomycin K

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312222205342D          

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M  END


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M  END
> <DATABASE_ID>
NP0331253

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1C=CC(=O)O[C@H]1\C=C\[C@](O)(CCN)[C@@H](C[C@@H](O)\C=C/C=C\[C@@H]1CCC[C@@H](C1)OC(=O)CCC1CCCCC1)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H54NO10P/c1-2-27-16-18-33(38)44-30(27)19-20-34(39,21-22-35)31(45-46(40,41)42)24-28(36)13-7-6-11-26-12-8-14-29(23-26)43-32(37)17-15-25-9-4-3-5-10-25/h6-7,11,13,16,18-20,25-31,36,39H,2-5,8-10,12,14-15,17,21-24,35H2,1H3,(H2,40,41,42)/b11-6-,13-7-,20-19+/t26-,27+,28+,29+,30+,31-,34+/m1/s1

> <INCHI_KEY>
PAJBDKPXCROLRT-DFVAXPOLSA-N

> <FORMULA>
C34H54NO10P

> <MOLECULAR_WEIGHT>
667.777

> <EXACT_MASS>
667.348533941

$$$$

HEADER    PROTEIN                                 22-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-DEC-22         0                                  
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HETATM    2  C   UNK     0     -17.338  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.004  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.338  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -17.338  -8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.670  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -12.003  -8.470   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -10.669 -10.780   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -16.004 -10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -18.672  -0.000   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0     -17.338   0.770   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0     -18.108   2.104   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -16.004   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -16.568  -0.564   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -20.775  -0.976   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -19.235  -3.644   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -20.005  -4.977   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0     -19.235  -6.311   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0     -21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -25.340  -2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -28.007  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   11                                                            
CONECT   21    9   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    7                                                       
CONECT   24    2   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   25   32   33   36                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   31   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   45                                                  
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44   38                                                       
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₄NO₁₀P

Average Mass

667.7770 Da

Monoisotopic Mass

667.34853 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H]1C=CC(=O)O[C@H]1\C=C\[C@](O)(CCN)[C@@H](C[C@@H](O)\C=C/C=C\[C@@H]1CCC[C@@H](C1)OC(=O)CCC1CCCCC1)OP(O)(O)=O

InChI Identifier

InChI=1S/C34H54NO10P/c1-2-27-16-18-33(38)44-30(27)19-20-34(39,21-22-35)31(45-46(40,41)42)24-28(36)13-7-6-11-26-12-8-14-29(23-26)43-32(37)17-15-25-9-4-3-5-10-25/h6-7,11,13,16,18-20,25-31,36,39H,2-5,8-10,12,14-15,17,21-24,35H2,1H3,(H2,40,41,42)/b11-6-,13-7-,20-19+/t26-,27+,28+,29+,30+,31-,34+/m1/s1

InChI Key

PAJBDKPXCROLRT-DFVAXPOLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

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

Not Available

Showing NP-Card for phoslactomycin K (NP0331253)

MOL for NP0331253 (phoslactomycin K)

3D MOL for NP0331253 (phoslactomycin K)

3D SDF for NP0331253 (phoslactomycin K)

3D-SDF for NP0331253 (phoslactomycin K)

PDB for NP0331253 (phoslactomycin K)

3D PDB for NP0331253 (phoslactomycin K)

SMILES for NP0331253 (phoslactomycin K)

INCHI for NP0331253 (phoslactomycin K)

Structure for NP0331253 (phoslactomycin K)

3D Structure for NP0331253 (phoslactomycin K)