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Showing metabocard for (+/-)-N,N-Dimethyl menthyl succinamide (HMDB0032236)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:39 UTC
Update Date2022-03-07 02:53:17 UTC
HMDB IDHMDB0032236
Secondary Accession Numbers
  • HMDB32236
Metabolite Identification
Common Name(+/-)-N,N-Dimethyl menthyl succinamide
Description(+/-)-N,N-Dimethyl menthyl succinamide belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch (+/-)-N,N-Dimethyl menthyl succinamide is a cool and minty tasting compound. Based on a literature review very few articles have been published on (+/-)-N,N-Dimethyl menthyl succinamide.
Structure
Data?1563862236
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032236 ((+/-)-N,N-Dimethyl menthyl succinamide)


  Mrv0541 05061306252D          

 12 11  0  0  0  0            999 V2000
    0.6336   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  2  0  0  0  0
 11  9  1  0  0  0  0
 12  4  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032236 ((+/-)-N,N-Dimethyl menthyl succinamide)

HMDB0032236
     RDKit          3D
(+/-)-N,N-Dimethyl menthyl succinamide
 36 35  0  0  0  0  0  0  0  0999 V2000
    1.2489    0.1621   -1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    0.4072   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    0.6814    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380    0.3953    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690   -1.0547    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9799   -1.1938    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705    0.4616    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392   -0.6675    1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    0.2844   -1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963    0.4210   -1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364   -0.4961   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1363   -0.0621   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559   -0.0327   -2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    0.1537   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    1.8087    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346    0.2267    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541    0.6777    1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    1.0439   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.5611    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359   -1.5095   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756   -2.2070    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2318   -1.1060   -0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5356   -0.4735    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325    1.4091    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139   -1.4970    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704   -1.0839    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640   -0.2928    1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   -0.7126   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921    1.0915   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175    0.3429   -2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1611    1.5062   -0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371   -0.3005    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627   -1.5485   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4147   -0.0709   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1758    0.9353    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7291   -0.8235    0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
M  END
Download

3D SDF for HMDB0032236 ((+/-)-N,N-Dimethyl menthyl succinamide)


  Mrv0541 05061306252D          

 12 11  0  0  0  0            999 V2000
    0.6336   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  2  0  0  0  0
 11  9  1  0  0  0  0
 12  4  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032236

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(C)C(=C)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H24/c1-5-7-9-11(3)12(4)10-8-6-2/h12H,3,5-10H2,1-2,4H3

> <INCHI_KEY>
ZPVCSXMAYSEYLT-UHFFFAOYSA-N

> <FORMULA>
C12H24

> <MOLECULAR_WEIGHT>
168.319

> <EXACT_MASS>
168.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.93499871406084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-6-methylidenedecane

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
5.135804934333333

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
56.686899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-6-methylidenedecane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032236 ((+/-)-N,N-Dimethyl menthyl succinamide)

HMDB0032236
     RDKit          3D
(+/-)-N,N-Dimethyl menthyl succinamide
 36 35  0  0  0  0  0  0  0  0999 V2000
    1.2489    0.1621   -1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    0.4072   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    0.6814    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380    0.3953    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690   -1.0547    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9799   -1.1938    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705    0.4616    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392   -0.6675    1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    0.2844   -1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963    0.4210   -1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364   -0.4961   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1363   -0.0621   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559   -0.0327   -2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    0.1537   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    1.8087    1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346    0.2267    1.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541    0.6777    1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    1.0439   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.5611    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359   -1.5095   -0.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756   -2.2070    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2318   -1.1060   -0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5356   -0.4735    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325    1.4091    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139   -1.4970    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704   -1.0839    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640   -0.2928    1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   -0.7126   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921    1.0915   -1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175    0.3429   -2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1611    1.5062   -0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371   -0.3005    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627   -1.5485   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4147   -0.0709   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1758    0.9353    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7291   -0.8235    0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
M  END
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PDB for HMDB0032236 ((+/-)-N,N-Dimethyl menthyl succinamide)

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       1.183  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.186  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.517  -2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.851   0.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.852  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5    1    7                                                       
CONECT    6    2    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    3    9   12                                                  
CONECT   12    4   10   11                                                  
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0032236 ((+/-)-N,N-Dimethyl menthyl succinamide)

COMPND    HMDB0032236
HETATM    1  C1  UNL     1       1.249   0.162  -1.398  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.821   0.407  -0.194  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.687   0.681   0.965  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.138   0.395   0.773  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.469  -1.055   0.531  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.980  -1.194   0.334  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.671   0.462   0.044  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.939  -0.667   1.033  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.433   0.284  -1.215  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.896   0.421  -1.047  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.636  -0.496  -0.153  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.136  -0.062  -0.262  1.00  0.00           C  
HETATM   13  H1  UNL     1       0.556  -0.033  -2.201  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.298   0.154  -1.697  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.622   1.809   1.159  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.335   0.227   1.899  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.654   0.678   1.726  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.604   1.044  -0.010  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.279  -1.561   1.516  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.936  -1.509  -0.286  1.00  0.00           H  
HETATM   21  H9  UNL     1       5.276  -2.207   0.691  1.00  0.00           H  
HETATM   22  H10 UNL     1       5.232  -1.106  -0.753  1.00  0.00           H  
HETATM   23  H11 UNL     1       5.536  -0.474   0.954  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.932   1.409   0.524  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.514  -1.497   0.608  1.00  0.00           H  
HETATM   26  H14 UNL     1       0.070  -1.084   1.340  1.00  0.00           H  
HETATM   27  H15 UNL     1      -1.364  -0.293   1.978  1.00  0.00           H  
HETATM   28  H16 UNL     1      -1.227  -0.713  -1.696  1.00  0.00           H  
HETATM   29  H17 UNL     1      -1.092   1.091  -1.923  1.00  0.00           H  
HETATM   30  H18 UNL     1      -3.417   0.343  -2.068  1.00  0.00           H  
HETATM   31  H19 UNL     1      -3.161   1.506  -0.767  1.00  0.00           H  
HETATM   32  H20 UNL     1      -3.437  -0.301   0.924  1.00  0.00           H  
HETATM   33  H21 UNL     1      -3.563  -1.548  -0.457  1.00  0.00           H  
HETATM   34  H22 UNL     1      -5.415  -0.071  -1.336  1.00  0.00           H  
HETATM   35  H23 UNL     1      -5.176   0.935   0.195  1.00  0.00           H  
HETATM   36  H24 UNL     1      -5.729  -0.823   0.269  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3    7
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6   21   22   23
CONECT    7    8    9   24
CONECT    8   25   26   27
CONECT    9   10   28   29
CONECT   10   11   30   31
CONECT   11   12   32   33
CONECT   12   34   35   36
END
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SMILES for HMDB0032236 ((+/-)-N,N-Dimethyl menthyl succinamide)

CCCCC(C)C(=C)CCCC
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INCHI for HMDB0032236 ((+/-)-N,N-Dimethyl menthyl succinamide)

InChI=1S/C12H24/c1-5-7-9-11(3)12(4)10-8-6-2/h12H,3,5-10H2,1-2,4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Butyl-3-methyl-1-hepteneHMDB
5-Methyl-6-methylene-decaneHMDB
Chemical FormulaC12H24
Average Molecular Weight168.319
Monoisotopic Molecular Weight168.187800768
IUPAC Name5-methyl-6-methylidenedecane
Traditional Name5-methyl-6-methylidenedecane
CAS Registry Number544714-08-1
SMILES
CCCCC(C)C(=C)CCCC
InChI Identifier
InChI=1S/C12H24/c1-5-7-9-11(3)12(4)10-8-6-2/h12H,3,5-10H2,1-2,4H3
InChI KeyZPVCSXMAYSEYLT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassBranched unsaturated hydrocarbons
Direct ParentBranched unsaturated hydrocarbons
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Alkene
  • Acyclic olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0023 g/LALOGPS
logP6.26ALOGPS
logP5.14ChemAxon
logS-4.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity56.69 m³·mol⁻¹ChemAxon
Polarizability22.93 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.45731661259
DarkChem[M-H]-140.68231661259
DeepCCS[M+H]+148.41130932474
DeepCCS[M-H]-145.12430932474
DeepCCS[M-2H]-182.2530932474
DeepCCS[M+Na]+157.80830932474
AllCCS[M+H]+147.732859911
AllCCS[M+H-H2O]+143.832859911
AllCCS[M+NH4]+151.332859911
AllCCS[M+Na]+152.332859911
AllCCS[M-H]-149.932859911
AllCCS[M+Na-2H]-151.932859911
AllCCS[M+HCOO]-154.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(+/-)-N,N-Dimethyl menthyl succinamideCCCCC(C)C(=C)CCCC1187.3Standard polar33892256
(+/-)-N,N-Dimethyl menthyl succinamideCCCCC(C)C(=C)CCCC1126.2Standard non polar33892256
(+/-)-N,N-Dimethyl menthyl succinamideCCCCC(C)C(=C)CCCC1110.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-N,N-Dimethyl menthyl succinamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-08gi-9600000000-a94ab32d97cddbc745b42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-N,N-Dimethyl menthyl succinamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (+/-)-N,N-Dimethyl menthyl succinamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-N,N-Dimethyl menthyl succinamide 10V, Positive-QTOFsplash10-014i-0900000000-a93e9eaa063a0b6a53d32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-N,N-Dimethyl menthyl succinamide 20V, Positive-QTOFsplash10-014i-5900000000-e8edaa0b4ca66a24832d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-N,N-Dimethyl menthyl succinamide 40V, Positive-QTOFsplash10-0006-9000000000-f0efbbef8ae4582a04522017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-N,N-Dimethyl menthyl succinamide 10V, Negative-QTOFsplash10-014i-0900000000-737d72b4e15e09d0fa692017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-N,N-Dimethyl menthyl succinamide 20V, Negative-QTOFsplash10-014i-0900000000-1f9d11db7a751075e6e12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-N,N-Dimethyl menthyl succinamide 40V, Negative-QTOFsplash10-0gbc-5900000000-210b7218f361d363d6452017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-N,N-Dimethyl menthyl succinamide 10V, Negative-QTOFsplash10-014i-0900000000-63916477fa16a995df3c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-N,N-Dimethyl menthyl succinamide 20V, Negative-QTOFsplash10-014i-0900000000-63916477fa16a995df3c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-N,N-Dimethyl menthyl succinamide 40V, Negative-QTOFsplash10-014i-5900000000-d5f6c2ea0a51fec40c9c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-N,N-Dimethyl menthyl succinamide 10V, Positive-QTOFsplash10-052r-9100000000-a77ab522ed48176a4f132021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-N,N-Dimethyl menthyl succinamide 20V, Positive-QTOFsplash10-0a59-9000000000-7fa0a14e3ec65cb3e2012021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+/-)-N,N-Dimethyl menthyl succinamide 40V, Positive-QTOFsplash10-052f-9000000000-f76e906064019e679e572021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009318
KNApSAcK IDNot Available
Chemspider ID474118
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound544714
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .