NP-MRD: Showing NP-Card for Haereoacidicolin (NP0351721)

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Record Information

Version

2.0

Created at

2025-11-05 01:45:18 UTC

Updated at

2025-11-06 01:00:49 UTC

NP-MRD ID

NP0351721

Natural Product DOI

https://doi.org/10.57994/4791

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Haereoacidicolin

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05112318572D          

 54 54  0  0  1  0            999 V2000
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  8 54  2  0  0  0  0
M  END


  Mrv2104 05112318572D          

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M  END
> <DATABASE_ID>
NP0351721

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(=O)N\C(=C\C)C(=O)N[C@H](CO)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC1=CC=C(C=C1)C(=O)N[C@H]([C@@H](C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H53N7O12/c1-5-7-8-9-10-11-27(47)38-23(6-2)31(49)40-25(18-43)33(51)41-28(19(3)44)34(52)39-24(16-17-26(36)46)32(50)37-22-14-12-21(13-15-22)30(48)42-29(20(4)45)35(53)54/h6,12-15,19-20,24-25,28-29,43-45H,5,7-11,16-18H2,1-4H3,(H2,36,46)(H,37,50)(H,38,47)(H,39,52)(H,40,49)(H,41,51)(H,42,48)(H,53,54)/b23-6+/t19-,20+,24-,25+,28+,29+/m0/s1

> <INCHI_KEY>
JMPGZCYXTGTZQI-OZEVDAFYSA-N

> <FORMULA>
C35H53N7O12

> <MOLECULAR_WEIGHT>
763.846

> <EXACT_MASS>
763.375220175

$$$$

HEADER    PROTEIN                                 11-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-MAY-23         0                                  
HETATM    1  C   UNK     0      -1.091  -3.664   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.173  -4.901   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.785  -6.314   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.133  -7.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.479  -8.964   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.439 -10.200   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.173 -11.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.745 -12.850   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.275 -12.673   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.887 -11.260   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.417 -11.083   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.335 -12.320   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.865 -12.143   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.476 -10.730   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.006 -10.553   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.782 -13.380   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       9.312 -13.203   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      10.230 -14.440   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.618 -15.853   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.536 -17.090   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.088 -16.030   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.760 -14.263   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      12.678 -15.500   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      14.208 -15.323   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.820 -13.910   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.350 -13.733   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.961 -12.320   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      16.044 -11.083   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0      18.491 -12.143   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      15.126 -16.560   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      14.514 -17.973   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      15.432 -19.209   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.961 -19.033   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.879 -20.269   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.267 -21.682   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.185 -22.919   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      17.573 -24.332   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      18.491 -25.569   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.879 -26.982   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      18.797 -28.219   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      16.350 -27.159   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      20.021 -25.392   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      20.633 -23.979   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      20.939 -26.629   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      19.715 -22.742   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      15.738 -21.859   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.820 -20.623   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      16.655 -16.383   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      12.372 -12.850   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       7.171 -14.793   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.029  -9.670   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.969 -10.024   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.581  -8.610   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.133 -14.263   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   54                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   52                                                  
CONECT   11   10   12   51                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   50                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18   23   49                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   24   31   48                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   47                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   46                                                  
CONECT   36   35   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   38   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   36                                                            
CONECT   46   35   47                                                       
CONECT   47   46   32                                                       
CONECT   48   30                                                            
CONECT   49   22                                                            
CONECT   50   16                                                            
CONECT   51   11                                                            
CONECT   52   10   53                                                       
CONECT   53   52                                                            
CONECT   54    8                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₃N₇O₁₂

Average Mass

763.8460 Da

Monoisotopic Mass

763.37522 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)N\C(=C\C)C(=O)N[C@H](CO)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC1=CC=C(C=C1)C(=O)N[C@H]([C@@H](C)O)C(O)=O

InChI Identifier

InChI=1S/C35H53N7O12/c1-5-7-8-9-10-11-27(47)38-23(6-2)31(49)40-25(18-43)33(51)41-28(19(3)44)34(52)39-24(16-17-26(36)46)32(50)37-22-14-12-21(13-15-22)30(48)42-29(20(4)45)35(53)54/h6,12-15,19-20,24-25,28-29,43-45H,5,7-11,16-18H2,1-4H3,(H2,36,46)(H,37,50)(H,38,47)(H,39,52)(H,40,49)(H,41,51)(H,42,48)(H,53,54)/b23-6+/t19-,20+,24-,25+,28+,29+/m0/s1

InChI Key

JMPGZCYXTGTZQI-OZEVDAFYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 601 MHz, C2D6OS, experimental)	jsaulog@sfu.ca	Simon Fraser University	Julia Saulog	2025-11-05	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 601 MHz, C2D6OS, experimental)	jsaulog@sfu.ca	Simon Fraser University	Julia Saulog	2025-11-05	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 601 MHz, C2D6OS, experimental)	jsaulog@sfu.ca	Simon Fraser University	Julia Saulog	2025-11-05	View Spectrum
HSQC NMR	[¹H, ¹⁵N] NMR Spectrum (2D, 601 MHz, C2D6OS, experimental)	jsaulog@sfu.ca	Simon Fraser University	Julia Saulog	2025-11-05	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 601 MHz, C2D6OS, experimental)	jsaulog@sfu.ca	Simon Fraser University	Julia Saulog	2025-11-05	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 601 MHz, C2D6OS, experimental)	jsaulog@sfu.ca	Simon Fraser University	Julia Saulog	2025-11-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 601 MHz, C2D6OS, experimental)	jsaulog@sfu.ca	Simon Fraser University	Julia Saulog	2025-11-05	View Spectrum
1DROESY NMR	¹H NMR Spectrum (1D, 601 MHz, C2D6OS, experimental)	jsaulog@sfu.ca	Simon Fraser University	Julia Saulog	2025-11-05	View Spectrum
1DROESY NMR	¹H NMR Spectrum (1D, 601 MHz, C2D6OS, experimental)	jsaulog@sfu.ca	Simon Fraser University	Julia Saulog	2025-11-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	jsaulog@sfu.ca	Simon Fraser University	Julia Saulog	2025-11-05	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.0, C2D6OS, simulated)	jsaulog@sfu.ca	Simon Fraser University	Julia Saulog	2025-11-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.0, C2D6OS, simulated)	jsaulog@sfu.ca	Simon Fraser University	Julia Saulog	2025-11-05	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Paraburkholderia acidicola		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 Haereoacidicolin (NP0351721)

MOL for NP0351721 (Haereoacidicolin)

3D MOL for NP0351721 (Haereoacidicolin)

3D SDF for NP0351721 (Haereoacidicolin)

3D-SDF for NP0351721 (Haereoacidicolin)

PDB for NP0351721 (Haereoacidicolin)

3D PDB for NP0351721 (Haereoacidicolin)

SMILES for NP0351721 (Haereoacidicolin)

INCHI for NP0351721 (Haereoacidicolin)

Structure for NP0351721 (Haereoacidicolin)

3D Structure for NP0351721 (Haereoacidicolin)