NP-MRD: Showing NP-Card for lactone intermediate A (NP0352167)

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Record Information

Version

2.0

Created at

2026-01-22 15:00:47 UTC

Updated at

2026-06-15 12:37:46 UTC

NP-MRD ID

NP0352167

Natural Product DOI

https://doi.org/10.57994/5251

Secondary Accession Numbers

None

Natural Product Identification

Common Name

lactone intermediate A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02202312152D          

 37 41  0  0  0  0            999 V2000
   -0.6415    0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    1.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447    2.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    2.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924    0.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557    1.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695   -0.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595    0.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185   -0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876   -0.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0307   -0.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   -0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9256    0.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4429   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3171   -1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9602   -2.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480   -1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9049   -1.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358   -1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635   -2.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153   -2.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134    0.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -1.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749    0.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -1.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -1.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869   -2.6976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6429   -1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796   -2.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025   -0.9327    0.0000 C   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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 17 24  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 16 28  2  0  0  0  0
 15 29  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 13 31  2  0  0  0  0
 12 32  1  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  1  0  0  0  0
 35 37  2  0  0  0  0
 11 37  1  0  0  0  0
M  END


  Mrv2104 02202312152D          

 37 41  0  0  0  0            999 V2000
   -0.6415    0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    1.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447    2.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    2.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924    0.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557    1.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658   -0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695   -0.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595    0.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185   -0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876   -0.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0307   -0.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998   -0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9256    0.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4429   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3171   -1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9602   -2.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480   -1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9049   -1.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358   -1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635   -2.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153   -2.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134    0.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -1.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749    0.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -1.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -1.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869   -2.6976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6429   -1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796   -2.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025   -0.9327    0.0000 C   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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 17 24  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 16 28  2  0  0  0  0
 15 29  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 13 31  2  0  0  0  0
 12 32  1  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  1  0  0  0  0
 35 37  2  0  0  0  0
 11 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0352167

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=CC(C)=C1C1=C2C(CC3=C(OC2=O)C(=O)C2=C(C=C(O)C=C2O)C3(C)C)=C(Cl)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H23ClO8/c1-11-5-12(30)8-20(36-4)21(11)14-10-19(33)24(29)15-9-17-26(37-27(35)22(14)15)25(34)23-16(28(17,2)3)6-13(31)7-18(23)32/h5-8,10,30-33H,9H2,1-4H3

> <INCHI_KEY>
HPOQIKRIJSJCIQ-UHFFFAOYSA-N

> <FORMULA>
C28H23ClO8

> <MOLECULAR_WEIGHT>
522.93

> <EXACT_MASS>
522.1081454

$$$$

HEADER    PROTEIN                                 20-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-FEB-23         0                                  
HETATM    1  C   UNK     0      -1.197   0.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.146   1.205   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.595   2.679   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.457   3.804   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.008   5.277   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.957   3.456   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.406   1.982   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.906   1.634   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.957   2.760   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.354   0.857   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.803  -0.616   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.303  -0.964   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.175   0.305   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.711   0.415   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.755  -0.718   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.190  -0.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.391  -1.125   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.826  -0.567   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.061   0.955   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.027  -1.532   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.792  -3.054   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.992  -4.018   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.356  -3.611   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.156  -2.647   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.720  -3.204   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.518  -4.521   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.562  -4.219   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.425   1.362   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.520  -2.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.183  -3.005   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.806   1.710   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.752  -2.437   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.700  -3.562   0.000  0.00  0.00           C+0
HETATM   34 Cl   UNK     0       3.149  -5.035   0.000  0.00  0.00          Cl+0
HETATM   35  C   UNK     0       1.200  -3.214   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.149  -4.339   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.751  -1.741   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    2    7   11                                                  
CONECT   11   10   12   37                                                  
CONECT   12   11   13   32                                                  
CONECT   13   12   14   31                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   29                                                  
CONECT   16   15   17   28                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   17   23   25                                                  
CONECT   25   24   26   27   29                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   16                                                            
CONECT   29   15   25   30                                                  
CONECT   30   29   32                                                       
CONECT   31   13                                                            
CONECT   32   12   30   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   11                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₂₃ClO₈

Average Mass

522.9300 Da

Monoisotopic Mass

522.10815 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=CC(C)=C1C1=C2C(CC3=C(OC2=O)C(=O)C2=C(C=C(O)C=C2O)C3(C)C)=C(Cl)C(O)=C1

InChI Identifier

InChI=1S/C28H23ClO8/c1-11-5-12(30)8-20(36-4)21(11)14-10-19(33)24(29)15-9-17-26(37-27(35)22(14)15)25(34)23-16(28(17,2)3)6-13(31)7-18(23)32/h5-8,10,30-33H,9H2,1-4H3

InChI Key

HPOQIKRIJSJCIQ-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ADEQUATE NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	[email protected]	John Innes Centre	Edward Hems	2026-01-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	[email protected]	John Innes Centre	Edward Hems	2026-01-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	[email protected]	John Innes Centre	Edward Hems	2026-01-22	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces formicae KY5		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 lactone intermediate A (NP0352167)

MOL for NP0352167 (lactone intermediate A)

3D MOL for NP0352167 (lactone intermediate A)

3D SDF for NP0352167 (lactone intermediate A)

3D-SDF for NP0352167 (lactone intermediate A)

PDB for NP0352167 (lactone intermediate A)

3D PDB for NP0352167 (lactone intermediate A)

SMILES for NP0352167 (lactone intermediate A)

INCHI for NP0352167 (lactone intermediate A)

Structure for NP0352167 (lactone intermediate A)

3D Structure for NP0352167 (lactone intermediate A)