NP-MRD: Showing NP-Card for phoslactomycin J (NP0331254)

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Record Information

Version

2.0

Created at

2022-12-22 04:38:03 UTC

Updated at

2024-09-03 04:15:06 UTC

NP-MRD ID

NP0331254

Natural Product DOI

https://doi.org/10.57994/0152

Secondary Accession Numbers

None

Natural Product Identification

Common Name

phoslactomycin J

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312222205382D          

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M  END


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M  END
> <DATABASE_ID>
NP0331254

> <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)CCCCC(C)C)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H54NO10P/c1-4-26-16-17-32(37)43-29(26)18-19-33(38,20-21-34)30(44-45(39,40)41)23-27(35)13-7-6-11-25-12-9-14-28(22-25)42-31(36)15-8-5-10-24(2)3/h6-7,11,13,16-19,24-30,35,38H,4-5,8-10,12,14-15,20-23,34H2,1-3H3,(H2,39,40,41)/b11-6-,13-7-,19-18+/t25-,26+,27+,28+,29+,30-,33+/m1/s1

> <INCHI_KEY>
XPXDWQYGJGQMBI-GAOCNRRISA-N

> <FORMULA>
C33H54NO10P

> <MOLECULAR_WEIGHT>
655.766

> <EXACT_MASS>
655.348533941

$$$$

HEADER    PROTEIN                                 22-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-DEC-22         0                                  
HETATM    1  O   UNK     0     -16.004  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -14.670  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.337  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.670  -8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.003  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -9.336  -8.470   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.002 -10.780   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -16.004  -0.000   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0     -14.670   0.770   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0     -15.440   2.104   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -13.337   1.540   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -13.900  -0.564   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -18.108  -0.976   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -16.568  -3.644   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -17.338  -4.977   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0     -16.568  -6.311   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0     -18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -22.673  -2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -25.340  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   11                                                            
CONECT   20    9   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    7                                                       
CONECT   23    2   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   24   31   32   35                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   30   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   37                                                       
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₄NO₁₀P

Average Mass

655.7660 Da

Monoisotopic Mass

655.34853 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)CCCCC(C)C)OP(O)(O)=O

InChI Identifier

InChI=1S/C33H54NO10P/c1-4-26-16-17-32(37)43-29(26)18-19-33(38,20-21-34)30(44-45(39,40)41)23-27(35)13-7-6-11-25-12-9-14-28(22-25)42-31(36)15-8-5-10-24(2)3/h6-7,11,13,16-19,24-30,35,38H,4-5,8-10,12,14-15,20-23,34H2,1-3H3,(H2,39,40,41)/b11-6-,13-7-,19-18+/t25-,26+,27+,28+,29+,30-,33+/m1/s1

InChI Key

XPXDWQYGJGQMBI-GAOCNRRISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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
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
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
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
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 J (NP0331254)

MOL for NP0331254 (phoslactomycin J)

3D MOL for NP0331254 (phoslactomycin J)

3D SDF for NP0331254 (phoslactomycin J)

3D-SDF for NP0331254 (phoslactomycin J)

PDB for NP0331254 (phoslactomycin J)

3D PDB for NP0331254 (phoslactomycin J)

SMILES for NP0331254 (phoslactomycin J)

INCHI for NP0331254 (phoslactomycin J)

Structure for NP0331254 (phoslactomycin J)

3D Structure for NP0331254 (phoslactomycin J)