NP-MRD: Showing NP-Card for 1,5,12,16,25,28-hexahydroxy-1,6,12,17,24,29-hexaazacyclopentatriaconta-5,16,24,28-tetraene-2,13-dione (NP0263678)

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Record Information

Version

2.0

Created at

2022-09-08 06:56:15 UTC

Updated at

2022-09-08 06:56:16 UTC

NP-MRD ID

NP0263678

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,5,12,16,25,28-hexahydroxy-1,6,12,17,24,29-hexaazacyclopentatriaconta-5,16,24,28-tetraene-2,13-dione

Description

Desferrioxamine X6 belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. 1,5,12,16,25,28-hexahydroxy-1,6,12,17,24,29-hexaazacyclopentatriaconta-5,16,24,28-tetraene-2,13-dione is found in Streptomyces olivaceus. Based on a literature review very few articles have been published on Desferrioxamine X6.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082208562D          

 43 43  0  0  0  0            999 V2000
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M  END

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M  END


  Mrv1652309082208562D          

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    6.1863    4.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3971    3.5197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9610    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3494    2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9133    1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3018    0.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   -0.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2541   -0.7647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0786   -0.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8180   -1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934   -1.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064   -2.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7703   -2.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1587   -3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833   -3.6485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7226   -4.3213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1111   -5.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6750   -5.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8504   -5.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4620   -4.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374   -4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490   -4.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851   -3.5385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967   -2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721   -2.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7328   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444   -1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7805   -0.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050   -0.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3920    0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397    1.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8758    2.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874    2.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235    3.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    4.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9711    5.0304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670    5.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  1  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
 26 27  1  0  0  0  0
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0263678

> <DATABASE_NAME>
NP-MRD

> <SMILES>
ON1CCCCCCN=C(O)CCC(O)=NCCCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H52N6O8/c36-24-12-13-25(37)31-20-8-3-4-10-22-34(42)28(40)16-15-27(39)33-21-9-5-11-23-35(43)29(41)17-14-26(38)32-19-7-2-1-6-18-30-24/h42-43H,1-23H2,(H,30,36)(H,31,37)(H,32,38)(H,33,39)

> <INCHI_KEY>
FOEALJXHUWJTHJ-UHFFFAOYSA-N

> <FORMULA>
C29H52N6O8

> <MOLECULAR_WEIGHT>
612.769

> <EXACT_MASS>
612.384662658

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
68.1652780224465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,5,12,16,25,28-hexahydroxy-1,6,12,17,24,29-hexaazacyclopentatriaconta-5,16,24,28-tetraene-2,13-dione

> <JCHEM_LOGP>
0.4569536749684511

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.744130632104165

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.089143219544837

> <JCHEM_PKA_STRONGEST_BASIC>
6.9075076521392305

> <JCHEM_POLAR_SURFACE_AREA>
211.43999999999997

> <JCHEM_REFRACTIVITY>
162.16840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,5,12,16,25,28-hexahydroxy-1,6,12,17,24,29-hexaazacyclopentatriaconta-5,16,24,28-tetraene-2,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  O   UNK     0      10.430  10.851   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.965   9.407   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.143  10.399   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.450   9.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.080   8.090   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.548   7.933   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      13.808   6.570   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      12.994   5.263   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.719   3.904   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.905   2.597   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.630   1.238   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.816  -0.069   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      13.541  -1.427   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      15.080  -1.479   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.727  -2.735   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.188  -2.683   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.452  -4.093   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.638  -5.401   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.363  -6.759   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.902  -6.811   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      12.549  -8.066   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      13.274  -9.425   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.460 -10.732   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.921 -10.681   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.196  -9.322   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.657  -9.271   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.931  -7.912   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       8.746  -6.605   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       8.020  -5.246   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.481  -5.195   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.835  -3.939   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.109  -2.581   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.924  -1.273   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.463  -1.325   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0       8.198   0.085   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       9.013   1.393   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.287   2.751   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.102   4.058   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.376   5.417   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.190   6.724   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.465   8.083   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       9.279   9.390   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0       8.525  10.733   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41    2   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₅₂N₆O₈

Average Mass

612.7690 Da

Monoisotopic Mass

612.38466 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

ON1CCCCCCN=C(O)CCC(O)=NCCCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC1=O

InChI Identifier

InChI=1S/C29H52N6O8/c36-24-12-13-25(37)31-20-8-3-4-10-22-34(42)28(40)16-15-27(39)33-21-9-5-11-23-35(43)29(41)17-14-26(38)32-19-7-2-1-6-18-30-24/h42-43H,1-23H2,(H,30,36)(H,31,37)(H,32,38)(H,33,39)

InChI Key

FOEALJXHUWJTHJ-UHFFFAOYSA-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
Streptomyces olivaceus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
Carboxamide group
Hydroxamic acid
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78434653

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583941

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,5,12,16,25,28-hexahydroxy-1,6,12,17,24,29-hexaazacyclopentatriaconta-5,16,24,28-tetraene-2,13-dione (NP0263678)

MOL for NP0263678 (1,5,12,16,25,28-hexahydroxy-1,6,12,17,24,29-hexaazacyclopentatriaconta-5,16,24,28-tetraene-2,13-dione)

3D MOL for NP0263678 (1,5,12,16,25,28-hexahydroxy-1,6,12,17,24,29-hexaazacyclopentatriaconta-5,16,24,28-tetraene-2,13-dione)

3D SDF for NP0263678 (1,5,12,16,25,28-hexahydroxy-1,6,12,17,24,29-hexaazacyclopentatriaconta-5,16,24,28-tetraene-2,13-dione)

3D-SDF for NP0263678 (1,5,12,16,25,28-hexahydroxy-1,6,12,17,24,29-hexaazacyclopentatriaconta-5,16,24,28-tetraene-2,13-dione)

PDB for NP0263678 (1,5,12,16,25,28-hexahydroxy-1,6,12,17,24,29-hexaazacyclopentatriaconta-5,16,24,28-tetraene-2,13-dione)

3D PDB for NP0263678 (1,5,12,16,25,28-hexahydroxy-1,6,12,17,24,29-hexaazacyclopentatriaconta-5,16,24,28-tetraene-2,13-dione)

SMILES for NP0263678 (1,5,12,16,25,28-hexahydroxy-1,6,12,17,24,29-hexaazacyclopentatriaconta-5,16,24,28-tetraene-2,13-dione)

INCHI for NP0263678 (1,5,12,16,25,28-hexahydroxy-1,6,12,17,24,29-hexaazacyclopentatriaconta-5,16,24,28-tetraene-2,13-dione)

Structure for NP0263678 (1,5,12,16,25,28-hexahydroxy-1,6,12,17,24,29-hexaazacyclopentatriaconta-5,16,24,28-tetraene-2,13-dione)

3D Structure for NP0263678 (1,5,12,16,25,28-hexahydroxy-1,6,12,17,24,29-hexaazacyclopentatriaconta-5,16,24,28-tetraene-2,13-dione)