NP-MRD: Showing NP-Card for methyl (1r,7r,8s,17s)-4-chloro-8,11,15,18,22,25-hexahydroxy-29-methyl-13,20,27-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,11,14,18,21,23,25,28-nonaene-7-carboxylate (NP0308800)

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Record Information

Version

2.0

Created at

2022-09-11 02:51:54 UTC

Updated at

2022-09-11 02:51:55 UTC

NP-MRD ID

NP0308800

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,7r,8s,17s)-4-chloro-8,11,15,18,22,25-hexahydroxy-29-methyl-13,20,27-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,11,14,18,21,23,25,28-nonaene-7-carboxylate

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112204512D          

 44 50  0  0  1  0            999 V2000
    9.4276    1.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5725    1.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7174    0.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0865   -0.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3107    0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1658    0.8687    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6798   -0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309112204512D          

 44 50  0  0  1  0            999 V2000
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    3.5967   -1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885   -1.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -1.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251   -2.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8998   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105   -2.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9992   -2.7221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  1  0  0  0
 24 11  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 10 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 28 42  1  0  0  0  0
 42 43  2  0  0  0  0
 24 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0308800

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@]12OC3=C(Cl)C4=C([C@@H]5C(C)=C[C@@]6(C4)C(=O)C4=C(O)C=CC(O)=C4C(=O)C6=C5O)C(O)=C3C(=O)C1=C(O)CC[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C31H23ClO12/c1-9-7-30-8-10-16(15(9)24(38)21(30)25(39)17-11(33)3-4-12(34)18(17)28(30)41)23(37)19-26(40)20-13(35)5-6-14(36)31(20,29(42)43-2)44-27(19)22(10)32/h3-4,7,14-15,33-38H,5-6,8H2,1-2H3/t14-,15-,30-,31-/m0/s1

> <INCHI_KEY>
ULWZYHBPNXOUKA-AETMWBJBSA-N

> <FORMULA>
C31H23ClO12

> <MOLECULAR_WEIGHT>
622.96

> <EXACT_MASS>
622.0878039

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
59.96309488600029

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,7R,8S,17S)-4-chloro-8,11,15,18,22,25-hexahydroxy-29-methyl-13,20,27-trioxo-6-oxaheptacyclo[15.10.2.0^{1,19}.0^{3,16}.0^{5,14}.0^{7,12}.0^{21,26}]nonacosa-3(16),4,11,14,18,21,23,25,28-nonaene-7-carboxylate

> <JCHEM_LOGP>
3.458471609666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.919364438034788

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.158428317557592

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4038421474496436

> <JCHEM_POLAR_SURFACE_AREA>
208.11999999999998

> <JCHEM_REFRACTIVITY>
154.9355

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,7R,8S,17S)-4-chloro-8,11,15,18,22,25-hexahydroxy-29-methyl-13,20,27-trioxo-6-oxaheptacyclo[15.10.2.0^{1,19}.0^{3,16}.0^{5,14}.0^{7,12}.0^{21,26}]nonacosa-3(16),4,11,14,18,21,23,25,28-nonaene-7-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      17.598   3.606   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      17.869   2.090   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      19.317   1.566   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      20.495   2.559   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      19.587   0.050   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      18.139   0.574   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      16.962  -0.418   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.513   0.106   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0      15.243   1.622   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0      14.336  -0.887   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.606  -2.403   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.054  -2.927   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.325  -4.443   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      17.232  -1.934   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.680  -2.458   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      18.951  -3.974   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      19.858  -1.466   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.306  -1.990   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.577  -3.506   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      22.484  -0.997   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.213   0.519   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.765   1.043   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      21.437   2.428   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.650  -3.866   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.838  -2.679   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.371  -3.148   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.812  -1.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.429  -0.689   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.957   0.065   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.136   0.254   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.462   1.759   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.587  -0.065   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.491   1.017   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.880   2.507   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.006   0.608   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.618  -0.882   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.714  -1.964   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.325  -3.454   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.199  -1.555   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.427  -2.558   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.007  -4.039   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.013  -2.347   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.966  -3.746   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.198  -5.081   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   17   22                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   29                                                  
CONECT   11   10   12   24                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    7   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    5   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    5   23                                                  
CONECT   23   22                                                            
CONECT   24   11   25   43                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30   42                                             
CONECT   29   28   10                                                       
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   39                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   32   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   28   43                                                  
CONECT   43   42   24   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₂₃ClO₁₂

Average Mass

622.9600 Da

Monoisotopic Mass

622.08780 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@]12OC3=C(Cl)C4=C([C@@H]5C(C)=C[C@@]6(C4)C(=O)C4=C(O)C=CC(O)=C4C(=O)C6=C5O)C(O)=C3C(=O)C1=C(O)CC[C@@H]2O

InChI Identifier

InChI=1S/C31H23ClO12/c1-9-7-30-8-10-16(15(9)24(38)21(30)25(39)17-11(33)3-4-12(34)18(17)28(30)41)23(37)19-26(40)20-13(35)5-6-14(36)31(20,29(42)43-2)44-27(19)22(10)32/h3-4,7,14-15,33-38H,5-6,8H2,1-2H3/t14-,15-,30-,31-/m0/s1

InChI Key

ULWZYHBPNXOUKA-AETMWBJBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cercospora beticola	LOTUS Database	35616633

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

LOTUS database [Link]

Showing NP-Card for methyl (1r,7r,8s,17s)-4-chloro-8,11,15,18,22,25-hexahydroxy-29-methyl-13,20,27-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,11,14,18,21,23,25,28-nonaene-7-carboxylate (NP0308800)

MOL for NP0308800 (methyl (1r,7r,8s,17s)-4-chloro-8,11,15,18,22,25-hexahydroxy-29-methyl-13,20,27-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,11,14,18,21,23,25,28-nonaene-7-carboxylate)

3D MOL for NP0308800 (methyl (1r,7r,8s,17s)-4-chloro-8,11,15,18,22,25-hexahydroxy-29-methyl-13,20,27-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,11,14,18,21,23,25,28-nonaene-7-carboxylate)

3D SDF for NP0308800 (methyl (1r,7r,8s,17s)-4-chloro-8,11,15,18,22,25-hexahydroxy-29-methyl-13,20,27-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,11,14,18,21,23,25,28-nonaene-7-carboxylate)

3D-SDF for NP0308800 (methyl (1r,7r,8s,17s)-4-chloro-8,11,15,18,22,25-hexahydroxy-29-methyl-13,20,27-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,11,14,18,21,23,25,28-nonaene-7-carboxylate)

PDB for NP0308800 (methyl (1r,7r,8s,17s)-4-chloro-8,11,15,18,22,25-hexahydroxy-29-methyl-13,20,27-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,11,14,18,21,23,25,28-nonaene-7-carboxylate)

3D PDB for NP0308800 (methyl (1r,7r,8s,17s)-4-chloro-8,11,15,18,22,25-hexahydroxy-29-methyl-13,20,27-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,11,14,18,21,23,25,28-nonaene-7-carboxylate)

SMILES for NP0308800 (methyl (1r,7r,8s,17s)-4-chloro-8,11,15,18,22,25-hexahydroxy-29-methyl-13,20,27-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,11,14,18,21,23,25,28-nonaene-7-carboxylate)

INCHI for NP0308800 (methyl (1r,7r,8s,17s)-4-chloro-8,11,15,18,22,25-hexahydroxy-29-methyl-13,20,27-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,11,14,18,21,23,25,28-nonaene-7-carboxylate)

Structure for NP0308800 (methyl (1r,7r,8s,17s)-4-chloro-8,11,15,18,22,25-hexahydroxy-29-methyl-13,20,27-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,11,14,18,21,23,25,28-nonaene-7-carboxylate)

3D Structure for NP0308800 (methyl (1r,7r,8s,17s)-4-chloro-8,11,15,18,22,25-hexahydroxy-29-methyl-13,20,27-trioxo-6-oxaheptacyclo[15.10.2.0¹,¹⁹.0³,¹⁶.0⁵,¹⁴.0⁷,¹².0²¹,²⁶]nonacosa-3(16),4,11,14,18,21,23,25,28-nonaene-7-carboxylate)