NP-MRD: Showing NP-Card for phoslactomycins E (NP0331258)

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Record Information

Version

2.0

Created at

2022-12-22 04:48:36 UTC

Updated at

2024-09-03 04:15:07 UTC

NP-MRD ID

NP0331258

Natural Product DOI

https://doi.org/10.57994/0156

Secondary Accession Numbers

None

Natural Product Identification

Common Name

phoslactomycins E

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312222205482D          

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M  END


  Mrv1652312222205482D          

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   -2.8579   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0331258

> <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)C1CCCCC1)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H50NO10P/c1-2-24-15-16-30(35)42-28(24)17-18-32(37,19-20-33)29(43-44(38,39)40)22-26(34)13-7-6-9-23-10-8-14-27(21-23)41-31(36)25-11-4-3-5-12-25/h6-7,9,13,15-18,23-29,34,37H,2-5,8,10-12,14,19-22,33H2,1H3,(H2,38,39,40)/b9-6-,13-7-,18-17+/t23-,24+,26+,27+,28+,29-,32+/m1/s1

> <INCHI_KEY>
VPPYLHODJVARBC-MNLVLXDDSA-N

> <FORMULA>
C32H50NO10P

> <MOLECULAR_WEIGHT>
639.723

> <EXACT_MASS>
639.317233812

$$$$

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      -6.668   0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.667   3.080   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      -1.334   2.310   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      -0.564   3.644   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.104   0.976   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.565   4.414   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.105   1.746   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.645   1.746   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -8.415   0.413   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.669   7.700   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.002   7.700   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -9.336  10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   11                                                            
CONECT   19    9   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    7                                                       
CONECT   22    2   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   23   30   31   34                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42   36                                                       
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₀NO₁₀P

Average Mass

639.7230 Da

Monoisotopic Mass

639.31723 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)C1CCCCC1)OP(O)(O)=O

InChI Identifier

InChI=1S/C32H50NO10P/c1-2-24-15-16-30(35)42-28(24)17-18-32(37,19-20-33)29(43-44(38,39)40)22-26(34)13-7-6-9-23-10-8-14-27(21-23)41-31(36)25-11-4-3-5-12-25/h6-7,9,13,15-18,23-29,34,37H,2-5,8,10-12,14,19-22,33H2,1H3,(H2,38,39,40)/b9-6-,13-7-,18-17+/t23-,24+,26+,27+,28+,29-,32+/m1/s1

InChI Key

VPPYLHODJVARBC-MNLVLXDDSA-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	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
1D NMR	¹H NMR Spectrum (1D, 600 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 phoslactomycins E (NP0331258)

MOL for NP0331258 (phoslactomycins E)

3D MOL for NP0331258 (phoslactomycins E)

3D SDF for NP0331258 (phoslactomycins E)

3D-SDF for NP0331258 (phoslactomycins E)

PDB for NP0331258 (phoslactomycins E)

3D PDB for NP0331258 (phoslactomycins E)

SMILES for NP0331258 (phoslactomycins E)

INCHI for NP0331258 (phoslactomycins E)

Structure for NP0331258 (phoslactomycins E)

3D Structure for NP0331258 (phoslactomycins E)