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Showing metabocard for Paraffin wax (HMDB0303735)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 04:13:57 UTC
Update Date2021-09-24 04:13:57 UTC
HMDB IDHMDB0303735
Secondary Accession NumbersNone
Metabolite Identification
Common NameParaffin wax
DescriptionMasticatory substance in chewing gum base, adhesive component, coatings, glazing agent (Japan). Liquid paraffin, or mineral oil, is a mixture of heavier alkanes, and has a number of names, including nujol, adepsine oil, alboline, glymol, medicinal paraffin, saxol, or USP mineral oil. It has a density of around 0.8 g/cm3. Liquid paraffin (medicinal) is used to aid bowel movement in persons suffering chronic constipation; it passes through the gastrointestinal tract without itself being taken into the body, but it limits the amount of water removed from the stool. In the food industry, where it may be called "wax", it can be used as a lubricant in mechanical mixing, applied to baking tins to ensure that loaves are easily released when cooked and as a coating for fruit or other items requiring a "shiny" appearance for sale. It is often used in infrared spectroscopy, as it has a relatively uncomplicated IR spectrum. When the sample to be tested is made into a mull (a very thick paste), liquid paraffin is added so it can be spread on the transparent (to infrared) mounting plates to be tested.; Paraffin wax (C25H52) is an excellent material to store heat, having a specific heat capacity of 2.14?2.9 J g?1 K?1 (joule per gram per kelvin) and a heat of fusion of 200?220 J g?1. This property is exploited in modified drywall for home building material: it is infused in the drywall during manufacture so that, when installed, it melts during the day, absorbing heat, and solidifies again at night, releasing the heat. Paraffin wax phase change cooling coupled with retractable radiators was used to cool the electronics of the Lunar Rover. Wax expands considerably when it melts and this allows its use in thermostats for industrial, domestic and, particularly, automobile purposes.; Paraffin wax is one of several acceptable candle waxes used in the Jewish menorah ritual.; Pure paraffin wax is an excellent electrical insulator, with an electrical resistivity of between 1013 and 1017 ohm metre. This is better than nearly all other materials except some plastics (notably teflon). It is an effective neutron moderator and was used in James Chadwick's 1932 experiments to identify the neutron. Paraffin wax is found in many foods, some of which are avocado, dill, sugar apple, and soursop.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303735 (Paraffin wax)


  Mrv1533007151515372D          

 14 14  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  2  0  0  0  0
 12 10  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303735 (Paraffin wax)

HMDB0303735
     RDKit          3D
Paraffin wax
 26 26  0  0  0  0  0  0  0  0999 V2000
   -1.4625   -1.9933    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102   -0.6152    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2489   -0.3277    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7048    0.9704   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3954    1.3701    0.1687 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193    1.9848   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127    1.6456   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293    0.3590   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594    0.0763   -0.5245 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267    0.2090    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   -0.0693    0.2445 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453    0.7787    0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -1.1337   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992   -2.2586    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209   -2.1789   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298   -2.6730   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9816   -1.0658    0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293    2.9957   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621    2.3923   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693    0.5553    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638    1.7593    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286    1.0503    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285    0.2530    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777   -1.4849   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.9529   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -0.6466   -1.5522 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
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  8  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  6 18  1  0
  7 19  1  0
 10 20  1  0
 12 21  1  0
 12 22  1  0
 12 23  1  0
 13 24  1  0
 13 25  1  0
 13 26  1  0
M  END
Download

3D SDF for HMDB0303735 (Paraffin wax)


  Mrv1533007151515372D          

 14 14  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  4  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  2  0  0  0  0
 12 10  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303735

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(=N/C1=CC=C(Cl)C=C1C)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3/b12-7+

> <INCHI_KEY>
STUSTWKEFDQFFZ-KPKJPENVSA-N

> <FORMULA>
C10H13ClN2

> <MOLECULAR_WEIGHT>
196.68

> <EXACT_MASS>
196.0767261

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.592249330104412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-N'-(4-chloro-2-methylphenyl)-N,N-dimethylmethanimidamide

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
2.6969897290000002

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.371337732345273

> <JCHEM_POLAR_SURFACE_AREA>
15.6

> <JCHEM_REFRACTIVITY>
58.75840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlordimeform

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303735 (Paraffin wax)

HMDB0303735
     RDKit          3D
Paraffin wax
 26 26  0  0  0  0  0  0  0  0999 V2000
   -1.4625   -1.9933    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102   -0.6152    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2489   -0.3277    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7048    0.9704   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3954    1.3701    0.1687 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193    1.9848   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127    1.6456   -0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293    0.3590   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594    0.0763   -0.5245 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267    0.2090    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   -0.0693    0.2445 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453    0.7787    0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1410   -1.1337   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992   -2.2586    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209   -2.1789   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298   -2.6730   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9816   -1.0658    0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293    2.9957   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621    2.3923   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693    0.5553    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638    1.7593    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286    1.0503    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285    0.2530    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777   -1.4849   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.9529   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -0.6466   -1.5522 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
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  8  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  6 18  1  0
  7 19  1  0
 10 20  1  0
 12 21  1  0
 12 22  1  0
 12 23  1  0
 13 24  1  0
 13 25  1  0
 13 26  1  0
M  END
Download

PDB for HMDB0303735 (Paraffin wax)

HEADER    PROTEIN                                 15-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUL-15         0                                  
HETATM    1  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   12  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -0.000   6.160   0.000  0.00  0.00           N+0
HETATM   14  H   UNK     0      -1.334   3.850   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2   13                                                            
CONECT    3   13                                                            
CONECT    4    5    9                                                       
CONECT    5    4   10                                                       
CONECT    6    8    9                                                       
CONECT    7   12   13   14                                                  
CONECT    8    1    6   10                                                  
CONECT    9    4    6   11                                                  
CONECT   10    5    8   12                                                  
CONECT   11    9                                                            
CONECT   12    7   10                                                       
CONECT   13    2    3    7                                                  
CONECT   14    7                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0303735 (Paraffin wax)

COMPND    HMDB0303735
HETATM    1  C1  UNL     1      -1.463  -1.993   0.231  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.910  -0.615   0.008  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.249  -0.328   0.173  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.705   0.970  -0.031  1.00  0.00           C  
HETATM    5 CL1  UNL     1      -5.395   1.370   0.169  1.00  0.00          CL  
HETATM    6  C5  UNL     1      -2.819   1.985  -0.399  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.513   1.646  -0.547  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.029   0.359  -0.351  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.359   0.076  -0.524  1.00  0.00           N  
HETATM   10  C8  UNL     1       1.227   0.209   0.405  1.00  0.00           C  
HETATM   11  N2  UNL     1       2.612  -0.069   0.244  1.00  0.00           N  
HETATM   12  C9  UNL     1       3.545   0.779   0.959  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.141  -1.134  -0.578  1.00  0.00           C  
HETATM   14  H1  UNL     1      -1.599  -2.259   1.297  1.00  0.00           H  
HETATM   15  H2  UNL     1      -0.421  -2.179  -0.096  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.130  -2.673  -0.351  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.982  -1.066   0.456  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.129   2.996  -0.565  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.762   2.392  -0.835  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.869   0.555   1.367  1.00  0.00           H  
HETATM   21  H8  UNL     1       3.064   1.759   1.245  1.00  0.00           H  
HETATM   22  H9  UNL     1       4.429   1.050   0.365  1.00  0.00           H  
HETATM   23  H10 UNL     1       3.929   0.253   1.872  1.00  0.00           H  
HETATM   24  H11 UNL     1       4.078  -1.485  -0.097  1.00  0.00           H  
HETATM   25  H12 UNL     1       2.413  -1.953  -0.733  1.00  0.00           H  
HETATM   26  H13 UNL     1       3.440  -0.647  -1.552  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    8
CONECT    3    4   17
CONECT    4    5    6    6
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8    9
CONECT    9   10   10
CONECT   10   11   20
CONECT   11   12   13
CONECT   12   21   22   23
CONECT   13   24   25   26
END
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SMILES for HMDB0303735 (Paraffin wax)

[H]\C(=N/C1=CC=C(Cl)C=C1C)N(C)C
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INCHI for HMDB0303735 (Paraffin wax)

InChI=1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3/b12-7+
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Synonyms
ValueSource
ChlorphenamidineChEBI
N'-(4-chloro-2-methylphenyl)-N,N-dimethylformamidineChEBI
N'-(4-chloro-2-methylphenyl)-N,N-dimethylmethanimidamideChEBI
N'-(4-chloro-O-tolyl)-N,N-dimethylformamidineChEBI
N(2)-(4-Chloro-O-tolyl)-N(1),N(1)-dimethylformamidineChEBI
Chemical FormulaC10H13ClN2
Average Molecular Weight196.68
Monoisotopic Molecular Weight196.0767261
IUPAC Name(E)-N'-(4-chloro-2-methylphenyl)-N,N-dimethylmethanimidamide
Traditional Namechlordimeform
CAS Registry NumberNot Available
SMILES
[H]\C(=N/C1=CC=C(Cl)C=C1C)N(C)C
InChI Identifier
InChI=1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3/b12-7+
InChI KeySTUSTWKEFDQFFZ-KPKJPENVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentChlorobenzenes
Alternative Parents
Substituents
  • Toluene
  • Chlorobenzene
  • Aryl chloride
  • Aryl halide
  • Amidine
  • Formamidine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboxylic acid amidine
  • Organic nitrogen compound
  • Organohalogen compound
  • Organochloride
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP3.44ALOGPS
logP2.7ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)9.37ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area15.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity58.76 m³·mol⁻¹ChemAxon
Polarizability21.59 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+140.82332859911
AllCCS[M+H-H2O]+136.74532859911
AllCCS[M+Na]+145.71432859911
AllCCS[M+NH4]+144.6232859911
AllCCS[M-H]-142.99532859911
AllCCS[M+Na-2H]-143.99932859911
AllCCS[M+HCOO]-145.18132859911
DeepCCS[M+H]+151.99730932474
DeepCCS[M-H]-149.60130932474
DeepCCS[M-2H]-183.12330932474
DeepCCS[M+Na]+157.90930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraffin wax 10V, Positive-QTOFsplash10-0002-0900000000-e287928f557027a7d0592016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraffin wax 20V, Positive-QTOFsplash10-0002-0900000000-879db6b5ee8f9ceb1da72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraffin wax 40V, Positive-QTOFsplash10-03dm-6900000000-3285e7367c7124ae80842016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraffin wax 10V, Negative-QTOFsplash10-0002-0900000000-c802a0de069bbc3302682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraffin wax 20V, Negative-QTOFsplash10-0002-0900000000-e960013c1f9f611e9fb92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraffin wax 40V, Negative-QTOFsplash10-0lfs-3900000000-7823566ec474a1848f622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraffin wax 10V, Positive-QTOFsplash10-0002-0900000000-dee55baa6e6c8ccdb6bc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraffin wax 20V, Positive-QTOFsplash10-0udi-0900000000-7a892adcff060180bd672021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraffin wax 40V, Positive-QTOFsplash10-002f-9600000000-6e1bb313f86cfbc6ceb22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraffin wax 10V, Negative-QTOFsplash10-0002-0900000000-b2ea98a9af3613da3c752021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraffin wax 20V, Negative-QTOFsplash10-001j-9800000000-9db12535cb9e80076a812021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Paraffin wax 40V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB020185
KNApSAcK IDNot Available
Chemspider ID21141
KEGG Compound IDC14746
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID34629
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 ReferencesNot Available