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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:55:15 UTC

Update Date

2022-03-07 02:55:50 UTC

HMDB ID

HMDB0038596

Secondary Accession Numbers

HMDB38596

Metabolite Identification

Common Name

2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam

Description

2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review a small amount of articles have been published on 2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0038596
     RDKit          3D
2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam
 53 56  0  0  0  0  0  0  0  0999 V2000
   -3.0861   -2.4343    2.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957   -1.1631    1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -1.0242    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226    0.1145    0.4931 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603    0.1211    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -0.0509   -1.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -0.1693   -1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461   -0.0817   -2.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   -0.3965   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416   -0.3145   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0046   -0.8194   -1.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097    1.1038   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    1.5726    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938    0.6103    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060    1.2401    0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312    2.2346   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    1.1279    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    2.2579   -0.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928    0.8629    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312    0.2799   -1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461   -0.9313   -1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0570   -0.1595   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9286   -0.7031    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 53  1  0
M  END


  Mrv0541 05061310322D          

 24 27  0  0  0  0            999 V2000
    4.4007    2.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732    2.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  5  1  0  0  0  0
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 21  9  1  0  0  0  0
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 22 18  2  0  0  0  0
 23 20  2  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038596

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2C1C(=O)OC(C2C)N1C=C(C)C2CCC(C)C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H29NO3/c1-10-5-7-14-12(3)9-21(18(22)16(10)14)19-13(4)15-8-6-11(2)17(15)20(23)24-19/h9-11,13-17,19H,5-8H2,1-4H3

> <INCHI_KEY>
QTRZXLVUEGDULY-UHFFFAOYSA-N

> <FORMULA>
C20H29NO3

> <MOLECULAR_WEIGHT>
331.4492

> <EXACT_MASS>
331.214743799

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.4769570097983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4,7-dimethyl-1-oxo-octahydrocyclopenta[c]pyran-3-yl}-4,7-dimethyl-1H,2H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyridin-1-one

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.5388054066666665

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.202790730067639

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
91.27619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4,7-dimethyl-1-oxo-hexahydro-3H-cyclopenta[c]pyran-3-yl}-4,7-dimethyl-4aH,5H,6H,7H,7aH-cyclopenta[c]pyridin-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038596
     RDKit          3D
2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam
 53 56  0  0  0  0  0  0  0  0999 V2000
   -3.0861   -2.4343    2.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957   -1.1631    1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -1.0242    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.215   5.198   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.592  -0.533   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   1.777   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.777   4.215   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.403   2.808   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.925  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.245   4.053   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.259   0.237   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.259   1.777   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.925   2.547   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.591   1.777   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       7.591   0.237   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       6.258   2.547   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.924  -4.383   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.258  -2.073   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   13                                                            
CONECT    5    7   10                                                       
CONECT    6    8   11                                                       
CONECT    7    5   14                                                       
CONECT    8    6   15                                                       
CONECT    9   12   21                                                       
CONECT   10    1    5   16                                                  
CONECT   11    2    6   17                                                  
CONECT   12    3    9   14                                                  
CONECT   13    4   15   19                                                  
CONECT   14    7   12   16                                                  
CONECT   15    8   13   17                                                  
CONECT   16   10   14   18                                                  
CONECT   17   11   15   20                                                  
CONECT   18   16   21   22                                                  
CONECT   19   13   21   24                                                  
CONECT   20   17   23   24                                                  
CONECT   21    9   18   19                                                  
CONECT   22   18                                                            
CONECT   23   20                                                            
CONECT   24   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0038596
HETATM    1  C1  UNL     1      -3.086  -2.434   2.097  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.696  -1.163   1.406  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.412  -1.024   1.146  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.823   0.115   0.493  1.00  0.00           N  
HETATM    5  C4  UNL     1       0.560   0.121   0.267  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.876  -0.051  -1.136  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.270  -0.169  -1.344  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.746  -0.082  -2.498  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.070  -0.396  -0.117  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.542  -0.314  -0.301  1.00  0.00           C  
HETATM   11  C8  UNL     1       5.005  -0.819  -1.648  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.910   1.104  -0.044  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.909   1.573   0.984  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.794   0.610   0.977  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.406   1.240   0.721  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.531   2.235  -0.436  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.748   1.128   0.129  1.00  0.00           C  
HETATM   18  O3  UNL     1      -1.317   2.258  -0.100  1.00  0.00           O  
HETATM   19  C15 UNL     1      -3.193   0.863   0.022  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.631   0.280  -1.284  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.846  -0.931  -1.683  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.057  -0.160  -0.967  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.929  -0.703   0.430  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.661  -0.141   1.030  1.00  0.00           C  
HETATM   25  H1  UNL     1      -4.112  -2.418   2.454  1.00  0.00           H  
HETATM   26  H2  UNL     1      -2.837  -3.256   1.410  1.00  0.00           H  
HETATM   27  H3  UNL     1      -2.426  -2.525   2.990  1.00  0.00           H  
HETATM   28  H4  UNL     1      -0.722  -1.842   1.450  1.00  0.00           H  
HETATM   29  H5  UNL     1       0.995  -0.836   0.703  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.846  -1.441   0.227  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.026  -0.989   0.453  1.00  0.00           H  
HETATM   32  H8  UNL     1       6.038  -1.264  -1.553  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.079  -0.052  -2.416  1.00  0.00           H  
HETATM   34  H10 UNL     1       4.355  -1.673  -1.925  1.00  0.00           H  
HETATM   35  H11 UNL     1       5.949   1.092   0.365  1.00  0.00           H  
HETATM   36  H12 UNL     1       4.906   1.722  -0.960  1.00  0.00           H  
HETATM   37  H13 UNL     1       3.650   2.642   0.911  1.00  0.00           H  
HETATM   38  H14 UNL     1       4.441   1.472   1.980  1.00  0.00           H  
HETATM   39  H15 UNL     1       2.706   0.034   1.925  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.139   1.716   1.663  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.215   3.243  -0.184  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.612   2.281  -0.779  1.00  0.00           H  
HETATM   43  H19 UNL     1       1.007   1.900  -1.352  1.00  0.00           H  
HETATM   44  H20 UNL     1      -3.714   1.851   0.158  1.00  0.00           H  
HETATM   45  H21 UNL     1      -3.625   1.028  -2.112  1.00  0.00           H  
HETATM   46  H22 UNL     1      -3.074  -1.823  -1.077  1.00  0.00           H  
HETATM   47  H23 UNL     1      -1.756  -0.782  -1.710  1.00  0.00           H  
HETATM   48  H24 UNL     1      -3.147  -1.214  -2.738  1.00  0.00           H  
HETATM   49  H25 UNL     1      -5.403  -0.927  -1.679  1.00  0.00           H  
HETATM   50  H26 UNL     1      -5.737   0.733  -0.933  1.00  0.00           H  
HETATM   51  H27 UNL     1      -5.801  -0.433   1.054  1.00  0.00           H  
HETATM   52  H28 UNL     1      -4.902  -1.807   0.349  1.00  0.00           H  
HETATM   53  H29 UNL     1      -3.929   0.428   1.969  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3   24
CONECT    3    4   28
CONECT    4    5   17
CONECT    5    6   15   29
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   14   30
CONECT   10   11   12   31
CONECT   11   32   33   34
CONECT   12   13   35   36
CONECT   13   14   37   38
CONECT   14   15   39
CONECT   15   16   40
CONECT   16   41   42   43
CONECT   17   18   18   19
CONECT   19   20   24   44
CONECT   20   21   22   45
CONECT   21   46   47   48
CONECT   22   23   49   50
CONECT   23   24   51   52
CONECT   24   53
END

HMDB0038596
     RDKit          3D
2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam
 53 56  0  0  0  0  0  0  0  0999 V2000
   -3.0861   -2.4343    2.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6957   -1.1631    1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -1.0242    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226    0.1145    0.4931 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603    0.1211    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -0.0509   -1.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -0.1693   -1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461   -0.0817   -2.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   -0.3965   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416   -0.3145   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0046   -0.8194   -1.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097    1.1038   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    1.5726    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938    0.6103    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060    1.2401    0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312    2.2346   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    1.1279    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    2.2579   -0.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928    0.8629    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312    0.2799   -1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461   -0.9313   -1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0570   -0.1595   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9286   -0.7031    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609   -0.1405    1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1116   -2.4177    2.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368   -3.2557    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263   -2.5249    2.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -1.8416    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954   -0.8365    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457   -1.4413    0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262   -0.9887    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   -1.2644   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789   -0.0519   -2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554   -1.6732   -1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493    1.0917    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    1.7219   -0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    2.6425    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407    1.4723    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    0.0343    1.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    1.7161    1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    3.2431   -0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120    2.2810   -0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070    1.9005   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7142    1.8515    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252    1.0280   -2.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739   -1.8234   -1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557   -0.7816   -1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474   -1.2138   -2.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4033   -0.9267   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7366    0.7331   -0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8010   -0.4328    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9021   -1.8071    0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290    0.4279    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24  2  1  0
 15  5  1  0
 24 19  1  0
 14  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  5 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₉NO₃

Average Molecular Weight

331.4492

Monoisotopic Molecular Weight

331.214743799

IUPAC Name

2-{4,7-dimethyl-1-oxo-octahydrocyclopenta[c]pyran-3-yl}-4,7-dimethyl-1H,2H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyridin-1-one

Traditional Name

2-{4,7-dimethyl-1-oxo-hexahydro-3H-cyclopenta[c]pyran-3-yl}-4,7-dimethyl-4aH,5H,6H,7H,7aH-cyclopenta[c]pyridin-1-one

CAS Registry Number

115421-74-4

SMILES

CC1CCC2C1C(=O)OC(C2C)N1C=C(C)C2CCC(C)C2C1=O

InChI Identifier

InChI=1S/C20H29NO3/c1-10-5-7-14-12(3)9-21(18(22)16(10)14)19-13(4)15-8-6-11(2)17(15)20(23)24-19/h9-11,13-17,19H,5-8H2,1-4H3

InChI Key

QTRZXLVUEGDULY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Iridoid-skeleton
Monoterpenoid
Delta valerolactone
Delta_valerolactone
Tetrahydropyridine
Oxane
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Carboxylic acid derivative
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038596)

Source

Endogenous

Endogenous (HMDB: HMDB0038596)

Plant

Plant (HMDB: HMDB0038596)

Animal

Animal (HMDB: HMDB0038596)

Exogenous

Food

Food (HMDB: HMDB0038596)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0038596)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038596)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038596)

Lipid metabolism pathway (HMDB: HMDB0038596)

Cellular process

Cell signaling (HMDB: HMDB0038596)

Biochemical process

Lipid transport (HMDB: HMDB0038596)

Role

Biological role

Energy source (HMDB: HMDB0038596)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038596)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	116 - 117 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.048 g/L	ALOGPS
logP	3.24	ALOGPS
logP	3.54	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.61 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	91.28 m³·mol⁻¹	ChemAxon
Polarizability	37.48 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	177.393	31661259
DarkChem	[M-H]-	171.557	31661259
DeepCCS	[M+H]+	179.357	30932474
DeepCCS	[M-H]-	176.999	30932474
DeepCCS	[M-2H]-	209.885	30932474
DeepCCS	[M+Na]+	185.45	30932474
AllCCS	[M+H]+	180.9	32859911
AllCCS	[M+H-H2O]+	178.0	32859911
AllCCS	[M+NH4]+	183.5	32859911
AllCCS	[M+Na]+	184.3	32859911
AllCCS	[M-H]-	182.7	32859911
AllCCS	[M+Na-2H]-	182.9	32859911
AllCCS	[M+HCOO]-	183.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam	CC1CCC2C1C(=O)OC(C2C)N1C=C(C)C2CCC(C)C2C1=O	3200.9	Standard polar	33892256
2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam	CC1CCC2C1C(=O)OC(C2C)N1C=C(C)C2CCC(C)C2C1=O	2622.3	Standard non polar	33892256
2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam	CC1CCC2C1C(=O)OC(C2C)N1C=C(C)C2CCC(C)C2C1=O	2537.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ul0-5928000000-a7c007fbeb980e30ed61	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam 10V, Positive-QTOF	splash10-001i-0109000000-5945f6ccb9b192725cc3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam 20V, Positive-QTOF	splash10-00lr-0859000000-28635a6218fe5721ad73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam 40V, Positive-QTOF	splash10-0uxr-9713000000-731292516a60eff2cb23	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam 10V, Negative-QTOF	splash10-001r-0289000000-befb55ab71fc682a39d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam 20V, Negative-QTOF	splash10-000i-0693000000-d11530652f64d487d97e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam 40V, Negative-QTOF	splash10-03di-2910000000-8005fc16ab627dc93580	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam 10V, Negative-QTOF	splash10-001i-0019000000-2b17f4bc7d4223502bf4	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam 20V, Negative-QTOF	splash10-001i-0109000000-3b08c11f575ed48ceb03	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam 40V, Negative-QTOF	splash10-0w30-1913000000-bb3093898e16827f47c2	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam 10V, Positive-QTOF	splash10-001i-0109000000-eb150bfaa804a6db98ee	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam 20V, Positive-QTOF	splash10-001i-0409000000-3ff0e9ca958df982aaa0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam 40V, Positive-QTOF	splash10-0hh9-3924000000-1b2372d987a5f400671d	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017987

KNApSAcK ID

C00056886

Chemspider ID

24534871

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14133659

PDB ID

Not Available

ChEBI ID

169288

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam (HMDB0038596)

MOL for HMDB0038596 (2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam)

3D MOL for HMDB0038596 (2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam)

3D SDF for HMDB0038596 (2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam)

3D-SDF for HMDB0038596 (2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam)

PDB for HMDB0038596 (2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam)

3D PDB for HMDB0038596 (2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam)

SMILES for HMDB0038596 (2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam)

INCHI for HMDB0038596 (2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam)

Structure for HMDB0038596 (2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam)

3D Structure for HMDB0038596 (2-[Octahydro-4,7-dimethyl-1-oxocyclopenta[c]pyran-3-yl]nepetalactam)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra