NP-MRD: Showing NP-Card for 3,5-Dihydro-3-oxo ML-236C (NP0005516)

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Record Information

Version

2.0

Created at

2020-12-09 02:44:46 UTC

Updated at

2021-07-15 16:52:14 UTC

NP-MRD ID

NP0005516

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,5-Dihydro-3-oxo ML-236C

Provided By

NPAtlas

Description

(4R,6R)-6-{2-[(1R,2R,8aR)-2-methyl-3-oxo-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. 3,5-Dihydro-3-oxo ML-236C is found in Penicillium javanicum. Based on a literature review very few articles have been published on (4R,6R)-6-{2-[(1R,2R,8aR)-2-methyl-3-oxo-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118193D          

 48 50  0  0  0  0            999 V2000
   -0.7665   -2.6997   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1362   -1.5384   -1.0970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5412   -1.7382   -1.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741   -2.8360   -2.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4939   -0.6324   -1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952    0.2369   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3591    1.3525   -0.4218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9255    2.3976    0.5723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4962    1.6348    1.8313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1414    1.0395    1.4994 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.2199    0.0059    0.9721 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8150   -2.2183    1.8332 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 48  1  0  0  0  0
M  END

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242118193D          

 48 50  0  0  0  0            999 V2000
   -0.7665   -2.6997   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12  2  1  0  0  0  0
 22 15  1  0  0  0  0
 11  6  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  6  0  0  0
  5 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  1  0  0  0
 12 37  1  6  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  1  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  6  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005516

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C(=O)O[C@]([H])(C([H])([H])C([H])([H])[C@@]2([H])[C@]([H])(C(=O)C([H])=C3C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]23[H])C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O4/c1-11-15(7-6-14-9-13(19)10-18(21)22-14)16-5-3-2-4-12(16)8-17(11)20/h8,11,13-16,19H,2-7,9-10H2,1H3/t11-,13-,14-,15+,16+/m1/s1

> <INCHI_KEY>
UXKPJFAFIVQXBC-XJBGLIRHSA-N

> <FORMULA>
C18H26O4

> <MOLECULAR_WEIGHT>
306.402

> <EXACT_MASS>
306.183109317

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
33.268434151678214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,6R)-6-{2-[(1R,2R,8aR)-2-methyl-3-oxo-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.5931326739999996

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.53168702643629

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.91452718016533

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8361812244988256

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
83.61479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,6R)-6-{2-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
   -0.7665   -2.6997   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1362   -1.5384   -1.0970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5412   -1.7382   -1.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741   -2.8360   -2.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4939   -0.6324   -1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952    0.2369   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3591    1.3525   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255    2.3976    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962    1.6348    1.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    1.0395    1.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -0.0085    0.4474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0469   -0.2143   -0.3784 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2202   -0.0697    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664   -0.1539   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090   -0.0097    0.0797 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7569   -0.1190   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375    0.4369   -0.4529 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9507    1.8401   -0.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2199    0.0059    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3606   -1.1746    1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150   -2.2183    1.8332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930   -1.0127    1.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -3.5656   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701   -3.0673   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263   -2.4977    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607   -1.5129   -1.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933   -0.5172   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3709    1.0141   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4989    1.8747   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7105    3.1227    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890    2.9190    0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2509    0.8713    2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382    2.3775    2.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008    1.8910    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645    0.5651    2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130   -1.0106    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1040    0.5657   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -0.9689    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600    0.7919    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686    0.6878   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074   -1.0790   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945    0.9621    0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184   -1.1836   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716    0.4623   -1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    0.1220   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    2.0026   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9248    0.8867    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2974   -0.2324    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 12  2  1  0
 22 15  1  0
 11  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  6
  5 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  1
 12 37  1  6
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  1
 16 43  1  0
 16 44  1  0
 17 45  1  6
 18 46  1  0
 19 47  1  0
 19 48  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.767  -2.700  -0.231  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.136  -1.538  -1.097  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.541  -1.738  -1.592  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.874  -2.836  -2.070  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.494  -0.632  -1.502  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.395   0.237  -0.510  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.359   1.353  -0.422  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.926   2.398   0.572  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.496   1.635   1.831  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.141   1.040   1.499  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.289  -0.009   0.447  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.047  -0.214  -0.378  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.220  -0.070   0.372  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.366  -0.154  -0.571  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.709  -0.010   0.080  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.757  -0.119  -1.016  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.037   0.437  -0.453  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.951   1.840  -0.577  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.220   0.006   0.972  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.361  -1.175   1.319  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.815  -2.218   1.833  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.993  -1.013   1.016  0.00  0.00           O+0
HETATM   23  H   UNK     0      -1.412  -3.566  -0.536  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.270  -3.067  -0.352  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.026  -2.498   0.829  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.461  -1.513  -1.991  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.293  -0.517  -2.251  0.00  0.00           H+0
HETATM   28  H   UNK     0      -5.371   1.014  -0.115  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.499   1.875  -1.395  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.710   3.123   0.786  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.989   2.919   0.228  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.251   0.871   2.083  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.338   2.377   2.652  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.501   1.891   1.193  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.765   0.565   2.446  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.513  -1.011   0.917  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.104   0.566  -1.197  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.304  -0.969   1.055  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.260   0.792   1.057  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.269   0.688  -1.301  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.307  -1.079  -1.177  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.795   0.962   0.579  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.918  -1.184  -1.265  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.372   0.462  -1.879  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.886   0.122  -1.108  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.667   2.003  -1.522  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.925   0.887   1.614  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.297  -0.232   1.125  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    1    3   12   26                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   27                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8   28   29                                             
CONECT    8    7    9   30   31                                             
CONECT    9    8   10   32   33                                             
CONECT   10    9   11   34   35                                             
CONECT   11   10   12    6   36                                             
CONECT   12   11   13    2   37                                             
CONECT   13   12   14   38   39                                             
CONECT   14   13   15   40   41                                             
CONECT   15   14   16   22   42                                             
CONECT   16   15   17   43   44                                             
CONECT   17   16   18   19   45                                             
CONECT   18   17   46                                                       
CONECT   19   17   20   47   48                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   15                                                       
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    5                                                            
CONECT   28    7                                                            
CONECT   29    7                                                            
CONECT   30    8                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

RDKit          3D

48 50  0  0  0  0  0  0  0  0999 V2000
   -0.7665   -2.6997   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1362   -1.5384   -1.0970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5412   -1.7382   -1.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741   -2.8360   -2.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4939   -0.6324   -1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952    0.2369   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3591    1.3525   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255    2.3976    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962    1.6348    1.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    1.0395    1.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2889   -0.0085    0.4474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0469   -0.2143   -0.3784 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2202   -0.0697    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664   -0.1539   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090   -0.0097    0.0797 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7569   -0.1190   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375    0.4369   -0.4529 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9507    1.8401   -0.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2199    0.0059    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3606   -1.1746    1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150   -2.2183    1.8332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930   -1.0127    1.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -3.5656   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701   -3.0673   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263   -2.4977    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607   -1.5129   -1.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933   -0.5172   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3709    1.0141   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4989    1.8747   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7105    3.1227    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890    2.9190    0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2509    0.8713    2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382    2.3775    2.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5008    1.8910    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645    0.5651    2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130   -1.0106    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1040    0.5657   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -0.9689    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600    0.7919    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686    0.6878   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074   -1.0790   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945    0.9621    0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184   -1.1836   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3716    0.4623   -1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855    0.1220   -1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    2.0026   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9248    0.8867    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2974   -0.2324    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 12  2  1  0
 22 15  1  0
 11  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  6
  5 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  1
 12 37  1  6
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  1
 16 43  1  0
 16 44  1  0
 17 45  1  6
 18 46  1  0
 19 47  1  0
 19 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₈H₂₆O₄

Average Mass

306.4020 Da

Monoisotopic Mass

306.18311 Da

IUPAC Name

(4R,6R)-6-{2-[(1R,2R,8aR)-2-methyl-3-oxo-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one

Traditional Name

(4R,6R)-6-{2-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@H](CC[C@@H]2C[C@@H](O)CC(=O)O2)[C@H]2CCCCC2=CC1=O

InChI Identifier

InChI=1S/C18H26O4/c1-11-15(7-6-14-9-13(19)10-18(21)22-14)16-5-3-2-4-12(16)8-17(11)20/h8,11,13-16,19H,2-7,9-10H2,1H3/t11-,13-,14-,15+,16+/m1/s1

InChI Key

UXKPJFAFIVQXBC-XJBGLIRHSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Penicillium javanicum	NPAtlas	15387665

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta valerolactones

Alternative Parents

Substituents

Delta valerolactone
Cyclohexenone
Delta_valerolactone
Oxane
Carboxylic acid ester
Ketone
Cyclic ketone
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aldehyde
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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
logP	2.32	ALOGPS
logP	2.59	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.91	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	83.61 m³·mol⁻¹	ChemAxon
Polarizability	33.27 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA007635

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9349345

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11174253

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3,5-Dihydro-3-oxo ML-236C (NP0005516)

MOL for NP0005516 (3,5-Dihydro-3-oxo ML-236C)

3D MOL for NP0005516 (3,5-Dihydro-3-oxo ML-236C)

3D SDF for NP0005516 (3,5-Dihydro-3-oxo ML-236C)

3D-SDF for NP0005516 (3,5-Dihydro-3-oxo ML-236C)

PDB for NP0005516 (3,5-Dihydro-3-oxo ML-236C)

3D PDB for NP0005516 (3,5-Dihydro-3-oxo ML-236C)

SMILES for NP0005516 (3,5-Dihydro-3-oxo ML-236C)

INCHI for NP0005516 (3,5-Dihydro-3-oxo ML-236C)

Structure for NP0005516 (3,5-Dihydro-3-oxo ML-236C)

3D Structure for NP0005516 (3,5-Dihydro-3-oxo ML-236C)