NP-MRD: Showing NP-Card for isocyclolactomycin B (NP0331259)

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Record Information

Version

2.0

Created at

2022-12-22 04:53:53 UTC

Updated at

2024-09-03 04:15:07 UTC

NP-MRD ID

NP0331259

Natural Product DOI

https://doi.org/10.57994/0157

Secondary Accession Numbers

None

Natural Product Identification

Common Name

isocyclolactomycin B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312222205532D          

 32 34  0  0  1  0            999 V2000
    0.0049   -3.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666   -3.0768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9512   -2.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -3.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -4.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059   -4.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905   -4.4779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4036   -5.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882   -4.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8013   -5.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3598   -3.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -3.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621   -3.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -2.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -2.7797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8985   -2.2947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3465   -1.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660   -2.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   -3.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -3.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960   -4.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -1.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477   -0.2839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4927    0.5007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6857    0.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337    0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517    0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5546   -0.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9136   -0.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  6  0  0  0
 22 23  2  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END


  Mrv1652312222205532D          

 32 34  0  0  1  0            999 V2000
    0.0049   -3.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666   -3.0768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9512   -2.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -3.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -4.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059   -4.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905   -4.4779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4036   -5.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882   -4.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8013   -5.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3598   -3.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467   -3.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621   -3.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -2.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311   -2.7797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8985   -2.2947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3465   -1.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660   -2.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   -3.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -3.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960   -4.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506   -1.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477   -0.2839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4927    0.5007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6857    0.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337    0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517    0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5546   -0.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9136   -0.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  6  0  0  0
 22 23  2  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331259

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O7/c1-2-18-10-11-23(28)31-21(18)12-13-25(30)16-24(29)32-22(25)15-20(27)8-4-3-6-17-7-5-9-19(26)14-17/h3-4,6,8,10-13,17-22,26-27,30H,2,5,7,9,14-16H2,1H3/b6-3-,8-4-,13-12+/t17-,18+,19+,20+,21+,22-,25+/m1/s1

> <INCHI_KEY>
LRYWRDHVOIHMKL-KTMTZTKSSA-N

> <FORMULA>
C25H34O7

> <MOLECULAR_WEIGHT>
446.54

> <EXACT_MASS>
446.230453435

$$$$

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       0.009  -7.250   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.311  -5.743   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.776  -5.267   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.920  -6.298   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.600  -7.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.744  -8.835   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.209  -8.359   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.353  -9.389   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.818  -8.913   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.963  -9.944   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.138  -7.407   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.994  -6.377   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.529  -6.852   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.833  -4.713   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.298  -5.189   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.544  -4.284   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.513  -3.139   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.790  -5.189   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.314  -6.653   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.774  -6.653   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.219  -7.899   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.574  -3.139   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.098  -1.674   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.129  -0.530   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.653   0.935   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.147   1.255   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.116   0.110   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.684   2.079   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.190   1.759   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.666   0.294   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.635  -0.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.172  -0.026   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    7                                                       
CONECT   14    2   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18   22                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19                                                            
CONECT   22   16   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   24                                                       
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₄O₇

Average Mass

446.5400 Da

Monoisotopic Mass

446.23045 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@]1(O)CC(=O)O[C@@H]1C[C@@H](O)\C=C/C=C\[C@@H]1CCC[C@H](O)C1

InChI Identifier

InChI=1S/C25H34O7/c1-2-18-10-11-23(28)31-21(18)12-13-25(30)16-24(29)32-22(25)15-20(27)8-4-3-6-17-7-5-9-19(26)14-17/h3-4,6,8,10-13,17-22,26-27,30H,2,5,7,9,14-16H2,1H3/b6-3-,8-4-,13-12+/t17-,18+,19+,20+,21+,22-,25+/m1/s1

InChI Key

LRYWRDHVOIHMKL-KTMTZTKSSA-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
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 isocyclolactomycin B (NP0331259)

MOL for NP0331259 (isocyclolactomycin B)

3D MOL for NP0331259 (isocyclolactomycin B)

3D SDF for NP0331259 (isocyclolactomycin B)

3D-SDF for NP0331259 (isocyclolactomycin B)

PDB for NP0331259 (isocyclolactomycin B)

3D PDB for NP0331259 (isocyclolactomycin B)

SMILES for NP0331259 (isocyclolactomycin B)

INCHI for NP0331259 (isocyclolactomycin B)

Structure for NP0331259 (isocyclolactomycin B)

3D Structure for NP0331259 (isocyclolactomycin B)