NP-MRD: Showing NP-Card for 1-(2,3-dihydro-1H-pyrrol-1-yl)-2-methyldecane-1,3-dione (4) (NP0009549)

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Record Information

Version

2.0

Created at

2021-01-05 19:08:11 UTC

Updated at

2021-07-15 17:03:34 UTC

NP-MRD ID

NP0009549

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(2,3-dihydro-1H-pyrrol-1-yl)-2-methyldecane-1,3-dione (4)

Provided By

NPAtlas

Description

CHEBI:70402 Belongs to the class of organic compounds known as 1,3-dicarbonyl compounds. These are carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group. CHEBI:70402 Is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 1-(2,3-dihydro-1H-pyrrol-1-yl)-2-methyldecane-1,3-dione (4) is found in Penicillium brevicompactum and Penicillium citrinum. Based on a literature review very few articles have been published on CHEBI:70402.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106363D          

 43 43  0  0  0  0            999 V2000
   -5.7015    0.2062    0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3561   -0.6010   -0.3703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0793   -1.3401   -0.1204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9054   -0.4101    0.2044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6745    0.5041   -0.9427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6015    1.5045   -0.8636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2007    1.1079   -0.6676 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1967    0.5071    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    0.5537    1.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -0.1787    0.8071 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5961   -1.3505   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6436    0.7572    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.9550    0.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905    0.3266    0.8865 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246   -0.9658    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898   -1.1226    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2253    0.1056    0.3787 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1847    1.1608    0.7654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1276   -0.1291    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7707   -1.7255    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3159   -2.0063    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3033    0.0305   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4519    1.5464    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    1.9381   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 43 43  0  0  0  0  0  0  0  0999 V2000
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   -5.3561   -0.6010   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9054   -0.4101    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745    0.5041   -0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6015    1.5045   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007    1.1079   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    0.5071    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    0.5537    1.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -0.1787    0.8071 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5961   -1.3505   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6436    0.7572    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.9550    0.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905    0.3266    0.8865 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246   -0.9658    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898   -1.1226    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2253    0.1056    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847    1.1608    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1276   -0.1291    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4076    2.0772   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    0.4925   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -0.5400    1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7707   -1.7255    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3159   -2.0063    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3033    0.0305   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4519    1.5464    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    1.9381   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  4  5  1  0
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 18 43  1  0
M  END


  Mrv1652306242106363D          

 43 43  0  0  0  0            999 V2000
   -5.7015    0.2062    0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3561   -0.6010   -0.3703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0793   -1.3401   -0.1204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9054   -0.4101    0.2044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6745    0.5041   -0.9427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6015    1.5045   -0.8636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2007    1.1079   -0.6676 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1967    0.5071    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    0.5537    1.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -0.1787    0.8071 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5961   -1.3505   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6436    0.7572    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.9550    0.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905    0.3266    0.8865 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246   -0.9658    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898   -1.1226    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2253    0.1056    0.3787 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1847    1.1608    0.7654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1276   -0.1291    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4332    1.2766    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7838    0.1749    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3702    0.0023   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0267   -1.2460   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -1.6239   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3033    0.0305   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4519    1.5464    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    1.9381   -0.0131 H   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
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  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
 10 34  1  1  0  0  0
 11 35  1  0  0  0  0
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 15 38  1  0  0  0  0
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 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009549

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C([H])([H])C([H])([H])N1C(=O)[C@@]([H])(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H25NO2/c1-3-4-5-6-7-10-14(17)13(2)15(18)16-11-8-9-12-16/h8,11,13H,3-7,9-10,12H2,1-2H3/t13-/m1/s1

> <INCHI_KEY>
HMWIYUSLKIYYER-UHFFFAOYSA-N

> <FORMULA>
C15H25NO2

> <MOLECULAR_WEIGHT>
251.37

> <EXACT_MASS>
251.188529049

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.86603017490843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-(2,3-dihydro-1H-pyrrol-1-yl)-2-methyldecane-1,3-dione

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.523059734

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.716123655229971

> <JCHEM_PKA_STRONGEST_BASIC>
-7.133260585076501

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
73.995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(2,3-dihydropyrrol-1-yl)-2-methyldecane-1,3-dione

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 43 43  0  0  0  0  0  0  0  0999 V2000
   -5.7015    0.2062    0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3561   -0.6010   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793   -1.3401   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054   -0.4101    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745    0.5041   -0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6015    1.5045   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007    1.1079   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    0.5071    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    0.5537    1.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -0.1787    0.8071 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5961   -1.3505   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6436    0.7572    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.9550    0.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905    0.3266    0.8865 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246   -0.9658    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898   -1.1226    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2253    0.1056    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847    1.1608    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1276   -0.1291    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4332    1.2766    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7838    0.1749    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3702    0.0023   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1558   -1.3890   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7919   -1.8454   -1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2527   -2.0686    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -1.1258    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102    0.0904    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -0.1863   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880    1.0153   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    2.1608   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113    2.2523   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076    2.0772   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    0.4925   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -0.5400    1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464   -2.2297    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267   -1.2460   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -1.6239   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707   -1.7255    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3159   -2.0063    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2188    0.3385    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3033    0.0305   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4519    1.5464    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    1.9381   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
 10 34  1  1
 11 35  1  0
 11 36  1  0
 11 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  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      -5.702   0.206   0.867  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.356  -0.601  -0.370  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.079  -1.340  -0.120  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.905  -0.410   0.204  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.675   0.504  -0.943  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.601   1.504  -0.864  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.201   1.108  -0.668  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.197   0.507   0.611  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.544   0.554   1.568  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.501  -0.179   0.807  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.596  -1.351  -0.122  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.644   0.757   0.658  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.475   1.955   0.328  0.00  0.00           O+0
HETATM   14  N   UNK     0       3.990   0.327   0.887  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.425  -0.966   1.269  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.690  -1.123   0.994  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.225   0.106   0.379  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.185   1.161   0.765  0.00  0.00           C+0
HETATM   19  H   UNK     0      -5.128  -0.129   1.738  0.00  0.00           H+0
HETATM   20  H   UNK     0      -5.433   1.277   0.650  0.00  0.00           H+0
HETATM   21  H   UNK     0      -6.784   0.175   1.048  0.00  0.00           H+0
HETATM   22  H   UNK     0      -5.370   0.002  -1.294  0.00  0.00           H+0
HETATM   23  H   UNK     0      -6.156  -1.389  -0.509  0.00  0.00           H+0
HETATM   24  H   UNK     0      -3.792  -1.845  -1.083  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.253  -2.069   0.687  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.043  -1.126   0.302  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.110   0.090   1.170  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.553  -0.186  -1.849  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.688   1.015  -1.117  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.720   2.161  -1.796  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.911   2.252  -0.047  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.408   2.077  -0.754  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.149   0.493  -1.546  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.555  -0.540   1.851  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.146  -2.230   0.431  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.027  -1.246  -1.052  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.654  -1.624  -0.377  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.771  -1.726   1.737  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.316  -2.006   1.167  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.219   0.339   0.829  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.303   0.031  -0.741  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.452   1.546   1.759  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.077   1.938  -0.013  0.00  0.00           H+0
CONECT    1    2   19   20   21                                             
CONECT    2    1    3   22   23                                             
CONECT    3    2    4   24   25                                             
CONECT    4    3    5   26   27                                             
CONECT    5    4    6   28   29                                             
CONECT    6    5    7   30   31                                             
CONECT    7    6    8   32   33                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   34                                             
CONECT   11   10   35   36   37                                             
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   18                                                  
CONECT   15   14   16   38                                                  
CONECT   16   15   17   39                                                  
CONECT   17   16   18   40   41                                             
CONECT   18   17   14   42   43                                             
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    2                                                            
CONECT   23    2                                                            
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    4                                                            
CONECT   27    4                                                            
CONECT   28    5                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34   10                                                            
CONECT   35   11                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   18                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END

RDKit          3D

43 43  0  0  0  0  0  0  0  0999 V2000
   -5.7015    0.2062    0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3561   -0.6010   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793   -1.3401   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054   -0.4101    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745    0.5041   -0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6015    1.5045   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007    1.1079   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    0.5071    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441    0.5537    1.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -0.1787    0.8071 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5961   -1.3505   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6436    0.7572    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.9550    0.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905    0.3266    0.8865 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246   -0.9658    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898   -1.1226    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2253    0.1056    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847    1.1608    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1276   -0.1291    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4332    1.2766    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7838    0.1749    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3702    0.0023   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1558   -1.3890   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7919   -1.8454   -1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2527   -2.0686    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -1.1258    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102    0.0904    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -0.1863   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880    1.0153   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    2.1608   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113    2.2523   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076    2.0772   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    0.4925   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -0.5400    1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464   -2.2297    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267   -1.2460   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -1.6239   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707   -1.7255    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3159   -2.0063    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2188    0.3385    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3033    0.0305   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4519    1.5464    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    1.9381   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
 10 34  1  1
 11 35  1  0
 11 36  1  0
 11 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₅H₂₅NO₂

Average Mass

251.3700 Da

Monoisotopic Mass

251.18853 Da

IUPAC Name

(2R)-1-(2,3-dihydro-1H-pyrrol-1-yl)-2-methyldecane-1,3-dione

Traditional Name

(2R)-1-(2,3-dihydropyrrol-1-yl)-2-methyldecane-1,3-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)C(C)C(=O)N1CCC=C1

InChI Identifier

InChI=1S/C15H25NO2/c1-3-4-5-6-7-10-14(17)13(2)15(18)16-11-8-9-12-16/h8,11,13H,3-7,9-10,12H2,1-2H3

InChI Key

HMWIYUSLKIYYER-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, 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 brevicompactum	LOTUS Database	35616633
Penicillium citrinum	NPAtlas	21053938

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-dicarbonyl compounds. These are carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

1,3-dicarbonyl compounds

Alternative Parents

Substituents

1,3-dicarbonyl compound
Tertiary carboxylic acid amide
Pyrroline
Ketone
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

monocarboxylic acid amide (CHEBI:70402 )
pyrroles (CHEBI:70402 )
ketone (CHEBI:70402 )

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	3.55	ALOGPS
logP	3.52	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.72	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	37.38 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	74 m³·mol⁻¹	ChemAxon
Polarizability	29.87 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA000451

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8213378

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10037813

PDB ID

Not Available

ChEBI ID

70402

Good Scents ID

Not Available

References

General References

Showing NP-Card for 1-(2,3-dihydro-1H-pyrrol-1-yl)-2-methyldecane-1,3-dione (4) (NP0009549)

MOL for NP0009549 (1-(2,3-dihydro-1H-pyrrol-1-yl)-2-methyldecane-1,3-dione (4))

3D MOL for NP0009549 (1-(2,3-dihydro-1H-pyrrol-1-yl)-2-methyldecane-1,3-dione (4))

3D SDF for NP0009549 (1-(2,3-dihydro-1H-pyrrol-1-yl)-2-methyldecane-1,3-dione (4))

3D-SDF for NP0009549 (1-(2,3-dihydro-1H-pyrrol-1-yl)-2-methyldecane-1,3-dione (4))

PDB for NP0009549 (1-(2,3-dihydro-1H-pyrrol-1-yl)-2-methyldecane-1,3-dione (4))

3D PDB for NP0009549 (1-(2,3-dihydro-1H-pyrrol-1-yl)-2-methyldecane-1,3-dione (4))

SMILES for NP0009549 (1-(2,3-dihydro-1H-pyrrol-1-yl)-2-methyldecane-1,3-dione (4))

INCHI for NP0009549 (1-(2,3-dihydro-1H-pyrrol-1-yl)-2-methyldecane-1,3-dione (4))

Structure for NP0009549 (1-(2,3-dihydro-1H-pyrrol-1-yl)-2-methyldecane-1,3-dione (4))

3D Structure for NP0009549 (1-(2,3-dihydro-1H-pyrrol-1-yl)-2-methyldecane-1,3-dione (4))