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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:24:36 UTC

Update Date

2021-09-26 23:06:16 UTC

HMDB ID

HMDB0253189

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide

Description

N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide, also known as 2',6'-diisopropyl-2-(tetradecylthio)acetanilide, belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution. Based on a literature review very few articles have been published on N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[2,6-di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112113242D          

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M  END

HMDB0253189
     RDKit          3D
N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide
 80 80  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112113242D          

 31 31  0  0  0  0            999 V2000
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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253189

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCSCC(=O)NC1=C(C=CC=C1C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H49NOS/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-31-22-27(30)29-28-25(23(2)3)19-18-20-26(28)24(4)5/h18-20,23-24H,6-17,21-22H2,1-5H3,(H,29,30)

> <INCHI_KEY>
KRMKZDOWCOBWNU-UHFFFAOYSA-N

> <FORMULA>
C28H49NOS

> <MOLECULAR_WEIGHT>
447.77

> <EXACT_MASS>
447.353486376

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
59.188438295223435

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2,6-bis(propan-2-yl)phenyl]-2-(tetradecylsulfanyl)acetamide

> <ALOGPS_LOGP>
7.83

> <JCHEM_LOGP>
9.980356816333334

> <ALOGPS_LOGS>
-7.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.735792783075297

> <JCHEM_PKA_STRONGEST_BASIC>
-5.301090297389942

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
141.7156

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2,6-diisopropylphenyl)-2-(tetradecylsulfanyl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253189
     RDKit          3D
N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide
 80 80  0  0  0  0  0  0  0  0999 V2000
   10.8840   -1.2752   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4972   -0.9067   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5606   -2.0650   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782   -1.7446   -1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5908   -0.5737   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918   -0.3075   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    0.8590   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    0.6209    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7979    1.7739    1.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    2.0612    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    0.8475    1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    1.0852    0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750    1.4557   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202    1.6008   -1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    2.7641   -0.2420 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630    2.2990    1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890    1.2169    1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402    0.8228    2.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5202    0.6807    0.0449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5144   -0.3435   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2373   -1.6942    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548   -2.1583    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809   -3.6366    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327   -1.9951   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2486   -2.6446   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5463   -2.2419   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7984   -0.8841   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8251    0.0794   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1230    1.5281   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5721    1.6230   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1163    2.2257    1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1040   -2.3193   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8881   -1.0965    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003   -0.5836   -1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1890   -0.0189   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6145   -0.6168   -2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739   -2.2888    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0017   -2.9340   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2509   -1.4691   -2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5237   -2.6187   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2371    0.3063   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5711   -0.8323    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2971   -0.0232   -2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483   -1.1944   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1424    1.7855   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    0.9895   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4767    0.5068    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081   -0.3181    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406    2.6798    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    1.4522    2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146    2.9148    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    2.3794    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -0.0073    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955    0.5929    2.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    1.9900    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4721    0.2234    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438    0.7186   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717    2.4489   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296    1.7984   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124    0.5697   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991    2.0814    2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620    3.2426    1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1040    1.0490   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620   -1.6015    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907   -4.1811   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4929   -3.9443    1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414   -3.8872    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3899   -1.1384   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261   -2.8951   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447   -1.9079   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0452   -3.6982   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3717   -2.9553   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8285   -0.6080   -0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5073    2.0610   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2985    1.3178   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7353    1.0125   -1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7961    2.6736   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1331    1.4775    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3311    2.9969    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0765    2.7968    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 28 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 16 61  1  0
 16 62  1  0
 19 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 26 72  1  0
 27 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 31 80  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0      29.341 -21.560   0.000  0.00  0.00           S+0
HETATM   16  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      32.008 -23.100   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      33.342 -20.790   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      34.676 -21.560   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.009 -20.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      37.343 -21.560   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.343 -23.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.009 -23.870   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.342 -23.870   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.810 -24.031   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.342 -25.410   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.009 -19.250   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.343 -18.480   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.676 -18.480   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   21   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

COMPND    HMDB0253189
HETATM    1  C1  UNL     1      10.884  -1.275  -0.547  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.497  -0.907  -1.065  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.561  -2.065  -0.901  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.178  -1.745  -1.404  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.591  -0.574  -0.641  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.192  -0.307  -1.186  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.560   0.859  -0.461  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.430   0.621   1.014  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.798   1.774   1.729  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.415   2.061   1.207  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.563   0.847   1.381  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.130   1.085   0.894  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.075   1.456  -0.531  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.320   1.601  -1.047  1.00  0.00           C  
HETATM   15  S1  UNL     1      -2.374   2.764  -0.242  1.00  0.00           S  
HETATM   16  C15 UNL     1      -3.063   2.299   1.316  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.089   1.217   1.266  1.00  0.00           C  
HETATM   18  O1  UNL     1      -4.540   0.823   2.368  1.00  0.00           O  
HETATM   19  N1  UNL     1      -4.520   0.681   0.045  1.00  0.00           N  
HETATM   20  C17 UNL     1      -5.514  -0.344  -0.053  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.237  -1.694   0.032  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.855  -2.158   0.227  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.781  -3.637   0.536  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.033  -1.995  -1.061  1.00  0.00           C  
HETATM   25  C22 UNL     1      -6.249  -2.645  -0.078  1.00  0.00           C  
HETATM   26  C23 UNL     1      -7.546  -2.242  -0.276  1.00  0.00           C  
HETATM   27  C24 UNL     1      -7.798  -0.884  -0.358  1.00  0.00           C  
HETATM   28  C25 UNL     1      -6.825   0.079  -0.253  1.00  0.00           C  
HETATM   29  C26 UNL     1      -7.123   1.528  -0.339  1.00  0.00           C  
HETATM   30  C27 UNL     1      -8.572   1.623  -0.849  1.00  0.00           C  
HETATM   31  C28 UNL     1      -7.116   2.226   1.000  1.00  0.00           C  
HETATM   32  H1  UNL     1      11.104  -2.319  -0.796  1.00  0.00           H  
HETATM   33  H2  UNL     1      10.888  -1.097   0.556  1.00  0.00           H  
HETATM   34  H3  UNL     1      11.600  -0.584  -1.026  1.00  0.00           H  
HETATM   35  H4  UNL     1       9.189  -0.019  -0.454  1.00  0.00           H  
HETATM   36  H5  UNL     1       9.615  -0.617  -2.120  1.00  0.00           H  
HETATM   37  H6  UNL     1       8.474  -2.289   0.204  1.00  0.00           H  
HETATM   38  H7  UNL     1       9.002  -2.934  -1.429  1.00  0.00           H  
HETATM   39  H8  UNL     1       7.251  -1.469  -2.487  1.00  0.00           H  
HETATM   40  H9  UNL     1       6.524  -2.619  -1.290  1.00  0.00           H  
HETATM   41  H10 UNL     1       7.237   0.306  -0.791  1.00  0.00           H  
HETATM   42  H11 UNL     1       6.571  -0.832   0.446  1.00  0.00           H  
HETATM   43  H12 UNL     1       5.297  -0.023  -2.238  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.548  -1.194  -1.032  1.00  0.00           H  
HETATM   45  H14 UNL     1       5.142   1.786  -0.643  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.542   0.990  -0.894  1.00  0.00           H  
HETATM   47  H16 UNL     1       5.477   0.507   1.446  1.00  0.00           H  
HETATM   48  H17 UNL     1       3.908  -0.318   1.253  1.00  0.00           H  
HETATM   49  H18 UNL     1       4.441   2.680   1.720  1.00  0.00           H  
HETATM   50  H19 UNL     1       3.668   1.452   2.795  1.00  0.00           H  
HETATM   51  H20 UNL     1       2.015   2.915   1.801  1.00  0.00           H  
HETATM   52  H21 UNL     1       2.492   2.379   0.142  1.00  0.00           H  
HETATM   53  H22 UNL     1       1.970  -0.007   0.819  1.00  0.00           H  
HETATM   54  H23 UNL     1       1.495   0.593   2.456  1.00  0.00           H  
HETATM   55  H24 UNL     1      -0.234   1.990   1.467  1.00  0.00           H  
HETATM   56  H25 UNL     1      -0.472   0.223   1.129  1.00  0.00           H  
HETATM   57  H26 UNL     1       0.644   0.719  -1.186  1.00  0.00           H  
HETATM   58  H27 UNL     1       0.572   2.449  -0.711  1.00  0.00           H  
HETATM   59  H28 UNL     1      -1.230   1.798  -2.159  1.00  0.00           H  
HETATM   60  H29 UNL     1      -1.812   0.570  -1.053  1.00  0.00           H  
HETATM   61  H30 UNL     1      -2.299   2.081   2.079  1.00  0.00           H  
HETATM   62  H31 UNL     1      -3.562   3.243   1.738  1.00  0.00           H  
HETATM   63  H32 UNL     1      -4.104   1.049  -0.828  1.00  0.00           H  
HETATM   64  H33 UNL     1      -3.362  -1.602   1.028  1.00  0.00           H  
HETATM   65  H34 UNL     1      -4.091  -4.181  -0.392  1.00  0.00           H  
HETATM   66  H35 UNL     1      -4.493  -3.944   1.319  1.00  0.00           H  
HETATM   67  H36 UNL     1      -2.741  -3.887   0.747  1.00  0.00           H  
HETATM   68  H37 UNL     1      -3.390  -1.138  -1.665  1.00  0.00           H  
HETATM   69  H38 UNL     1      -3.126  -2.895  -1.703  1.00  0.00           H  
HETATM   70  H39 UNL     1      -1.945  -1.908  -0.821  1.00  0.00           H  
HETATM   71  H40 UNL     1      -6.045  -3.698  -0.014  1.00  0.00           H  
HETATM   72  H41 UNL     1      -8.372  -2.955  -0.368  1.00  0.00           H  
HETATM   73  H42 UNL     1      -8.829  -0.608  -0.513  1.00  0.00           H  
HETATM   74  H43 UNL     1      -6.507   2.061  -1.091  1.00  0.00           H  
HETATM   75  H44 UNL     1      -9.299   1.318  -0.070  1.00  0.00           H  
HETATM   76  H45 UNL     1      -8.735   1.013  -1.734  1.00  0.00           H  
HETATM   77  H46 UNL     1      -8.796   2.674  -1.123  1.00  0.00           H  
HETATM   78  H47 UNL     1      -7.133   1.478   1.809  1.00  0.00           H  
HETATM   79  H48 UNL     1      -6.331   2.997   1.104  1.00  0.00           H  
HETATM   80  H49 UNL     1      -8.076   2.797   1.122  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8   45   46
CONECT    8    9   47   48
CONECT    9   10   49   50
CONECT   10   11   51   52
CONECT   11   12   53   54
CONECT   12   13   55   56
CONECT   13   14   57   58
CONECT   14   15   59   60
CONECT   15   16
CONECT   16   17   61   62
CONECT   17   18   18   19
CONECT   19   20   63
CONECT   20   21   21   28
CONECT   21   22   25
CONECT   22   23   24   64
CONECT   23   65   66   67
CONECT   24   68   69   70
CONECT   25   26   26   71
CONECT   26   27   72
CONECT   27   28   28   73
CONECT   28   29
CONECT   29   30   31   74
CONECT   30   75   76   77
CONECT   31   78   79   80
END

HMDB0253189
     RDKit          3D
N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide
 80 80  0  0  0  0  0  0  0  0999 V2000
   10.8840   -1.2752   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4972   -0.9067   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5606   -2.0650   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782   -1.7446   -1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5908   -0.5737   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918   -0.3075   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    0.8590   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    0.6209    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7979    1.7739    1.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    2.0612    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    0.8475    1.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    1.0852    0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750    1.4557   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202    1.6008   -1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    2.7641   -0.2420 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630    2.2990    1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890    1.2169    1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402    0.8228    2.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5202    0.6807    0.0449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5144   -0.3435   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2373   -1.6942    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548   -2.1583    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809   -3.6366    0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327   -1.9951   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2486   -2.6446   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5463   -2.2419   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7984   -0.8841   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8251    0.0794   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1230    1.5281   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5721    1.6230   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1163    2.2257    1.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1040   -2.3193   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8881   -1.0965    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003   -0.5836   -1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1890   -0.0189   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6145   -0.6168   -2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739   -2.2888    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0017   -2.9340   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2509   -1.4691   -2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5237   -2.6187   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2371    0.3063   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5711   -0.8323    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2971   -0.0232   -2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483   -1.1944   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1424    1.7855   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    0.9895   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4767    0.5068    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9081   -0.3181    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406    2.6798    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    1.4522    2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146    2.9148    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    2.3794    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -0.0073    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955    0.5929    2.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    1.9900    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4721    0.2234    1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438    0.7186   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717    2.4489   -0.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296    1.7984   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124    0.5697   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991    2.0814    2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620    3.2426    1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1040    1.0490   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620   -1.6015    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907   -4.1811   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4929   -3.9443    1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414   -3.8872    0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3899   -1.1384   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261   -2.8951   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447   -1.9079   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0452   -3.6982   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3717   -2.9553   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8285   -0.6080   -0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5073    2.0610   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2985    1.3178   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7353    1.0125   -1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7961    2.6736   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1331    1.4775    1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3311    2.9969    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0765    2.7968    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 28 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 16 61  1  0
 16 62  1  0
 19 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 26 72  1  0
 27 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 31 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulphanylacetamide	Generator
2',6'-Diisopropyl-2-(tetradecylthio)acetanilide	MeSH

Chemical Formula

C₂₈H₄₉NOS

Average Molecular Weight

447.77

Monoisotopic Molecular Weight

447.353486376

IUPAC Name

N-[2,6-bis(propan-2-yl)phenyl]-2-(tetradecylsulfanyl)acetamide

Traditional Name

N-(2,6-diisopropylphenyl)-2-(tetradecylsulfanyl)acetamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCSCC(=O)NC1=C(C=CC=C1C(C)C)C(C)C

InChI Identifier

InChI=1S/C28H49NOS/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-31-22-27(30)29-28-25(23(2)3)19-18-20-26(28)24(4)5/h18-20,23-24H,6-17,21-22H2,1-5H3,(H,29,30)

InChI Key

KRMKZDOWCOBWNU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Anilides

Alternative Parents

Substituents

Cumene
Phenylpropane
Anilide
N-arylamide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Dialkylthioether
Sulfenyl compound
Thioether
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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
logP	7.83	ALOGPS
logP	9.98	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	13.74	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	141.72 m³·mol⁻¹	ChemAxon
Polarizability	59.19 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DeepCCS	[M+H]+	222.369	30932474
DeepCCS	[M-H]-	219.727	30932474
DeepCCS	[M-2H]-	254.877	30932474
DeepCCS	[M+Na]+	231.168	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide	CCCCCCCCCCCCCCSCC(=O)NC1=C(C=CC=C1C(C)C)C(C)C	3579.9	Standard polar	33892256
N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide	CCCCCCCCCCCCCCSCC(=O)NC1=C(C=CC=C1C(C)C)C(C)C	3297.0	Standard non polar	33892256
N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide	CCCCCCCCCCCCCCSCC(=O)NC1=C(C=CC=C1C(C)C)C(C)C	3325.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide,1TMS,isomer #1	CCCCCCCCCCCCCCSCC(=O)N(C1=C(C(C)C)C=CC=C1C(C)C)[Si](C)(C)C	3163.7	Semi standard non polar	33892256
N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide,1TMS,isomer #1	CCCCCCCCCCCCCCSCC(=O)N(C1=C(C(C)C)C=CC=C1C(C)C)[Si](C)(C)C	3061.2	Standard non polar	33892256
N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide,1TMS,isomer #1	CCCCCCCCCCCCCCSCC(=O)N(C1=C(C(C)C)C=CC=C1C(C)C)[Si](C)(C)C	3618.6	Standard polar	33892256
N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide,1TBDMS,isomer #1	CCCCCCCCCCCCCCSCC(=O)N(C1=C(C(C)C)C=CC=C1C(C)C)[Si](C)(C)C(C)(C)C	3386.4	Semi standard non polar	33892256
N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide,1TBDMS,isomer #1	CCCCCCCCCCCCCCSCC(=O)N(C1=C(C(C)C)C=CC=C1C(C)C)[Si](C)(C)C(C)(C)C	3204.0	Standard non polar	33892256
N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide,1TBDMS,isomer #1	CCCCCCCCCCCCCCSCC(=O)N(C1=C(C(C)C)C=CC=C1C(C)C)[Si](C)(C)C(C)(C)C	3693.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-01t9-4943100000-875044d3aa0a687ab794	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide 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 - N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide 10V, Positive-QTOF	splash10-0002-0000900000-778239ef9772d8a16912	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide 20V, Positive-QTOF	splash10-002b-2880900000-036aafd255668d4e111a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide 40V, Positive-QTOF	splash10-055f-9411000000-5b0787c9ae71a588841c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide 10V, Negative-QTOF	splash10-0002-0010900000-5386a7586eff95a38d48	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide 20V, Negative-QTOF	splash10-0002-1060900000-a31bf0544cb397b678a3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide 40V, Negative-QTOF	splash10-02fx-5910000000-697b986c9be920945c81	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4932302

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6426883

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide (HMDB0253189)

MOL for HMDB0253189 (N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide)

3D MOL for HMDB0253189 (N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide)

3D SDF for HMDB0253189 (N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide)

3D-SDF for HMDB0253189 (N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide)

PDB for HMDB0253189 (N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide)

3D PDB for HMDB0253189 (N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide)

SMILES for HMDB0253189 (N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide)

INCHI for HMDB0253189 (N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide)

Structure for HMDB0253189 (N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide)

3D Structure for HMDB0253189 (N-[2,6-Di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra