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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:21:27 UTC

Update Date

2022-03-07 02:53:47 UTC

HMDB ID

HMDB0033610

Secondary Accession Numbers

HMDB33610

Metabolite Identification

Common Name

Pandamarilactam 3x

Description

Pandamarilactam 3x belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. Based on a literature review very few articles have been published on Pandamarilactam 3x.

Structure

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

HMDB0033610
     RDKit          3D
Pandamarilactam 3x
 34 35  0  0  0  0  0  0  0  0999 V2000
    5.6749    0.2428   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071   -0.5524   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822    0.0119    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -1.0301    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -0.8340    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    0.5174    1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    0.7594    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -0.2737    0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8278    0.0271   -0.0372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -0.5438   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833    0.4871   -1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8389    0.9242   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8902    0.9000    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9909    1.5275    1.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704   -2.2384    0.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362   -1.9990   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122   -2.8185   -0.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915   -0.3221   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5898    0.5084   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7439    1.2150   -0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985    1.0757    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -1.6997    1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3830    1.3214    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904    0.5276    2.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053    1.7468    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207    0.7834   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -1.3069    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -0.1642    1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660   -1.5293   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515   -0.7130   -1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5702    0.0563   -2.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418    1.3326   -2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2896    1.9213   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6070    0.1393   -0.6230 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  2  0
  5  6  1  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  2  0
  4 15  1  0
 15 16  1  0
 16 17  2  0
 16  2  1  0
 13  9  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
M  END


  Mrv0541 05061307142D          

 17 18  0  0  0  0            999 V2000
   -2.3473    1.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8288   -0.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0442   -0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081   -2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0004    0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -1.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331   -2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    1.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678    1.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3873    1.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206   -0.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198    2.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881   -1.4832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4206   -0.1733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483    3.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4735    2.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
 17 11  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033610

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C\C(OC1=O)=C/CCCN1CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO3/c1-10-9-11(17-13(10)16)5-2-3-7-14-8-4-6-12(14)15/h5,9H,2-4,6-8H2,1H3/b11-5+

> <INCHI_KEY>
AEEIFNXEUWFZED-VZUCSPMQSA-N

> <FORMULA>
C13H17NO3

> <MOLECULAR_WEIGHT>
235.279

> <EXACT_MASS>
235.120843415

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.434649978126473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]butyl}pyrrolidin-2-one

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.1541094440000002

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5295038251291192

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
66.06470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{4-[(2E)-4-methyl-5-oxofuran-2-ylidene]butyl}pyrrolidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033610
     RDKit          3D
Pandamarilactam 3x
 34 35  0  0  0  0  0  0  0  0999 V2000
    5.6749    0.2428   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071   -0.5524   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822    0.0119    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -1.0301    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -0.8340    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    0.5174    1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    0.7594    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -0.2737    0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8278    0.0271   -0.0372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -0.5438   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833    0.4871   -1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8389    0.9242   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8902    0.9000    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9909    1.5275    1.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704   -2.2384    0.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362   -1.9990   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122   -2.8185   -0.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915   -0.3221   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5898    0.5084   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7439    1.2150   -0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985    1.0757    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -1.6997    1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3830    1.3214    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904    0.5276    2.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053    1.7468    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207    0.7834   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -1.3069    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -0.1642    1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660   -1.5293   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515   -0.7130   -1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5702    0.0563   -2.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418    1.3326   -2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2896    1.9213   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6070    0.1393   -0.6230 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  2  0
  5  6  1  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  2  0
  4 15  1  0
 15 16  1  0
 16 17  2  0
 16  2  1  0
 13  9  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  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      -4.382   3.401   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.014  -0.311   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.549  -0.786   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.748  -4.233   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.334   1.196   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.273  -2.769   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.229  -2.293   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.288  -4.233   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.683   1.906   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.913   3.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.190   2.226   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.518  -1.863   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.944   4.384   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -5.764  -2.769   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -4.518  -0.323   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -6.623   5.890   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -8.351   3.758   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2    3    5                                                       
CONECT    3    2    7                                                       
CONECT    4    6    8                                                       
CONECT    5    2   11                                                       
CONECT    6    4   12                                                       
CONECT    7    3   14                                                       
CONECT    8    4   14                                                       
CONECT    9   10   11                                                       
CONECT   10    1    9   13                                                  
CONECT   11    5    9   17                                                  
CONECT   12    6   14   15                                                  
CONECT   13   10   16   17                                                  
CONECT   14    7    8   12                                                  
CONECT   15   12                                                            
CONECT   16   13                                                            
CONECT   17   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0033610
HETATM    1  C1  UNL     1       5.675   0.243  -0.899  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.507  -0.552  -0.434  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.382   0.012   0.037  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.435  -1.030   0.407  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.224  -0.834   0.907  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.662   0.517   1.161  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.601   0.759   0.372  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.646  -0.274   0.764  1.00  0.00           C  
HETATM    9  N1  UNL     1      -2.828   0.027  -0.037  1.00  0.00           N  
HETATM   10  C9  UNL     1      -3.070  -0.544  -1.340  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.983   0.487  -1.966  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.839   0.924  -0.798  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.890   0.900   0.328  1.00  0.00           C  
HETATM   14  O1  UNL     1      -3.991   1.528   1.409  1.00  0.00           O  
HETATM   15  O2  UNL     1       3.070  -2.238   0.126  1.00  0.00           O  
HETATM   16  C13 UNL     1       4.336  -1.999  -0.389  1.00  0.00           C  
HETATM   17  O3  UNL     1       5.212  -2.819  -0.762  1.00  0.00           O  
HETATM   18  H1  UNL     1       6.591  -0.322  -0.654  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.590   0.508  -1.971  1.00  0.00           H  
HETATM   20  H3  UNL     1       5.744   1.215  -0.352  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.199   1.076   0.131  1.00  0.00           H  
HETATM   22  H5  UNL     1       0.629  -1.700   1.135  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.383   1.321   1.022  1.00  0.00           H  
HETATM   24  H7  UNL     1       0.390   0.528   2.255  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.005   1.747   0.675  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.421   0.783  -0.704  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.302  -1.307   0.612  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.929  -0.164   1.821  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.566  -1.529  -1.223  1.00  0.00           H  
HETATM   30  H13 UNL     1      -2.152  -0.713  -1.925  1.00  0.00           H  
HETATM   31  H14 UNL     1      -4.570   0.056  -2.786  1.00  0.00           H  
HETATM   32  H15 UNL     1      -3.342   1.333  -2.293  1.00  0.00           H  
HETATM   33  H16 UNL     1      -5.290   1.921  -0.978  1.00  0.00           H  
HETATM   34  H17 UNL     1      -5.607   0.139  -0.623  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3   16
CONECT    3    4   21
CONECT    4    5    5   15
CONECT    5    6   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   13
CONECT   10   11   29   30
CONECT   11   12   31   32
CONECT   12   13   33   34
CONECT   13   14   14
CONECT   15   16
CONECT   16   17   17
END

HMDB0033610
     RDKit          3D
Pandamarilactam 3x
 34 35  0  0  0  0  0  0  0  0999 V2000
    5.6749    0.2428   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071   -0.5524   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822    0.0119    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -1.0301    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -0.8340    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    0.5174    1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    0.7594    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -0.2737    0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8278    0.0271   -0.0372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -0.5438   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833    0.4871   -1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8389    0.9242   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8902    0.9000    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9909    1.5275    1.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704   -2.2384    0.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362   -1.9990   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122   -2.8185   -0.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915   -0.3221   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5898    0.5084   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7439    1.2150   -0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985    1.0757    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -1.6997    1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3830    1.3214    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904    0.5276    2.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053    1.7468    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207    0.7834   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -1.3069    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -0.1642    1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660   -1.5293   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515   -0.7130   -1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5702    0.0563   -2.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418    1.3326   -2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2896    1.9213   -0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6070    0.1393   -0.6230 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  2  0
  5  6  1  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  2  0
  4 15  1  0
 15 16  1  0
 16 17  2  0
 16  2  1  0
 13  9  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-[4-(4-Methyl-5-oxo-2(5H)-furanylidene)butyl]-2-pyrrolidinone, 9ci	HMDB
Pandamarilactam 3g	Generator
Pandamarilactam 3γ	Generator

Chemical Formula

C₁₃H₁₇NO₃

Average Molecular Weight

235.279

Monoisotopic Molecular Weight

235.120843415

IUPAC Name

1-{4-[(2E)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]butyl}pyrrolidin-2-one

Traditional Name

1-{4-[(2E)-4-methyl-5-oxofuran-2-ylidene]butyl}pyrrolidin-2-one

CAS Registry Number

189179-33-7

SMILES

CC1=C\C(OC1=O)=C/CCCN1CCCC1=O

InChI Identifier

InChI=1S/C13H17NO3/c1-10-9-11(17-13(10)16)5-2-3-7-14-8-4-6-12(14)15/h5,9H,2-4,6-8H2,1H3/b11-5+

InChI Key

AEEIFNXEUWFZED-VZUCSPMQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Furanones

Direct Parent

Butenolides

Alternative Parents

Substituents

2-furanone
Pyrrolidone
2-pyrrolidone
N-alkylpyrrolidine
Enol ester
Pyrrolidine
Tertiary carboxylic acid amide
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Oxacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033610)
Cytoplasm (HMDB: HMDB0033610)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.9 g/L	ALOGPS
logP	1.91	ALOGPS
logP	1.15	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Basic)	-0.53	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	4	ChemAxon
Refractivity	66.06 m³·mol⁻¹	ChemAxon
Polarizability	25.43 Å³	ChemAxon
Number of Rings	2	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]+	156.218	31661259
DarkChem	[M-H]-	154.965	31661259
DeepCCS	[M+H]+	152.673	30932474
DeepCCS	[M-H]-	150.315	30932474
DeepCCS	[M-2H]-	185.122	30932474
DeepCCS	[M+Na]+	159.966	30932474
AllCCS	[M+H]+	154.3	32859911
AllCCS	[M+H-H2O]+	150.4	32859911
AllCCS	[M+NH4]+	158.0	32859911
AllCCS	[M+Na]+	159.1	32859911
AllCCS	[M-H]-	159.1	32859911
AllCCS	[M+Na-2H]-	159.3	32859911
AllCCS	[M+HCOO]-	159.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pandamarilactam 3x	CC1=C\C(OC1=O)=C/CCCN1CCCC1=O	3102.9	Standard polar	33892256
Pandamarilactam 3x	CC1=C\C(OC1=O)=C/CCCN1CCCC1=O	2243.3	Standard non polar	33892256
Pandamarilactam 3x	CC1=C\C(OC1=O)=C/CCCN1CCCC1=O	2168.1	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 - Pandamarilactam 3x GC-MS (Non-derivatized) - 70eV, Positive	splash10-002e-9300000000-6bf359d785574cae0410	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pandamarilactam 3x 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 - Pandamarilactam 3x 10V, Positive-QTOF	splash10-01p9-0950000000-0fdfa4fd4aaec24c03a6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandamarilactam 3x 20V, Positive-QTOF	splash10-0400-3900000000-547eb8ef025f26116af1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandamarilactam 3x 40V, Positive-QTOF	splash10-0pdl-9200000000-417096f9fa3eeff7838e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandamarilactam 3x 10V, Negative-QTOF	splash10-001i-2590000000-28d729c346d4754d2aea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandamarilactam 3x 20V, Negative-QTOF	splash10-001i-9780000000-12672a4ffd61d1371184	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandamarilactam 3x 40V, Negative-QTOF	splash10-001i-9100000000-02e85bb8a173c28373ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandamarilactam 3x 10V, Negative-QTOF	splash10-001i-0390000000-507d90524d2f2d5f7ff3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandamarilactam 3x 20V, Negative-QTOF	splash10-0gb9-9520000000-73957100b9fcee1ae983	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandamarilactam 3x 40V, Negative-QTOF	splash10-067j-9500000000-1f3b52f686b46aa3d896	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandamarilactam 3x 10V, Positive-QTOF	splash10-000i-0290000000-9f0418e0fddf9c746f2d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandamarilactam 3x 20V, Positive-QTOF	splash10-0670-4970000000-e75e98cfb23c37cf639f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pandamarilactam 3x 40V, Positive-QTOF	splash10-00lr-9830000000-e60f5238e068a93f0ae7	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB011721

KNApSAcK ID

C00057194

Chemspider ID

28569594

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100951965

PDB ID

Not Available

ChEBI ID

168430

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Pandamarilactam 3x (HMDB0033610)

MOL for HMDB0033610 (Pandamarilactam 3x)

3D MOL for HMDB0033610 (Pandamarilactam 3x)

3D SDF for HMDB0033610 (Pandamarilactam 3x)

3D-SDF for HMDB0033610 (Pandamarilactam 3x)

PDB for HMDB0033610 (Pandamarilactam 3x)

3D PDB for HMDB0033610 (Pandamarilactam 3x)

SMILES for HMDB0033610 (Pandamarilactam 3x)

INCHI for HMDB0033610 (Pandamarilactam 3x)

Structure for HMDB0033610 (Pandamarilactam 3x)

3D Structure for HMDB0033610 (Pandamarilactam 3x)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra