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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:12:13 UTC

Update Date

2021-09-26 23:01:33 UTC

HMDB ID

HMDB0250221

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide

Description

114289-47-3 belongs to the class of organic compounds known as methoxyanilines. These are organic compound containing an aniline group substituted at one or more positions by a methoxy group. Based on a literature review very few articles have been published on 114289-47-3. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,2-dimethyl-n-(2,4,6-trimethoxyphenyl)dodecanamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide 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


  Mrv1652309112109122D          

 28 28  0  0  0  0            999 V2000
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8756   -9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   -7.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0250221
     RDKit          3D
2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide
 67 67  0  0  0  0  0  0  0  0999 V2000
    7.4620    0.1851   -1.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4173   -0.1294   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1560   -1.5416   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606   -2.2319   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032   -1.8049   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1939   -0.4449   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446   -0.1077   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570   -0.1183    1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362    0.2081    1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737    1.5598    1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472    1.9702    1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067    3.3767    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081    2.0765    2.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    1.1283    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605    0.2452   -0.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226    1.3214    0.8242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0149    0.5521    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383    0.9487   -1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035    2.1140   -1.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219    2.5482   -2.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5018    0.1752   -1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9494   -0.9979   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9162   -1.7442   -1.7286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4548   -2.9481   -1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4026   -1.3590    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4387   -0.6107    0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049   -1.0153    2.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   -2.2166    2.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4610   -0.7155   -2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152    0.7435   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2845    0.8448   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5332    0.0211   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9297    0.6499    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0517   -2.1312   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946   -1.6788    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9870   -2.3942   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -3.3220   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592   -1.9754    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760   -2.5172   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512   -0.4557   -1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740    0.3964   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291    0.9545   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281   -0.7650   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781    0.6068    1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774   -1.0950    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098   -0.5866    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741    0.0975    2.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    1.5353   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554    2.3514    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230    3.9755    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750    3.2975   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    3.8245    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190    3.0228    3.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598    2.0929    3.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733    1.2499    3.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470    2.0542    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378    2.5224   -2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2565    1.8552   -3.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918    3.5557   -3.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972    0.5070   -2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7422   -3.5666   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7621   -3.5287   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4226   -2.7629   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7397   -2.2659    0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4986   -2.0631    2.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2614   -3.0415    1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9502   -2.4323    3.5572 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
 11 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
 16 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
M  END


  Mrv1652309112109122D          

 28 28  0  0  0  0            999 V2000
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8756   -9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   -7.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250221

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC(C)(C)C(=O)NC1=C(OC)C=C(OC)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C23H39NO4/c1-7-8-9-10-11-12-13-14-15-23(2,3)22(25)24-21-19(27-5)16-18(26-4)17-20(21)28-6/h16-17H,7-15H2,1-6H3,(H,24,25)

> <INCHI_KEY>
WAFNZAURAWBNDZ-UHFFFAOYSA-N

> <FORMULA>
C23H39NO4

> <MOLECULAR_WEIGHT>
393.568

> <EXACT_MASS>
393.28790874

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
47.26950476280093

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide

> <ALOGPS_LOGP>
6.71

> <JCHEM_LOGP>
6.538596798666669

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.451327322018473

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974480365663208

> <JCHEM_POLAR_SURFACE_AREA>
56.790000000000006

> <JCHEM_REFRACTIVITY>
115.42199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250221
     RDKit          3D
2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide
 67 67  0  0  0  0  0  0  0  0999 V2000
    7.4620    0.1851   -1.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4173   -0.1294   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1560   -1.5416   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606   -2.2319   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6032   -1.8049   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1939   -0.4449   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446   -0.1077   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570   -0.1183    1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362    0.2081    1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737    1.5598    1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472    1.9702    1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067    3.3767    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081    2.0765    2.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    1.1283    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605    0.2452   -0.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226    1.3214    0.8242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0149    0.5521    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383    0.9487   -1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035    2.1140   -1.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219    2.5482   -2.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5018    0.1752   -1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9494   -0.9979   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9162   -1.7442   -1.7286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4548   -2.9481   -1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4026   -1.3590    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4387   -0.6107    0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049   -1.0153    2.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   -2.2166    2.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4610   -0.7155   -2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152    0.7435   -2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2845    0.8448   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5332    0.0211   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9297    0.6499    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0517   -2.1312   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946   -1.6788    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9870   -2.3942   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -3.3220   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592   -1.9754    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760   -2.5172   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512   -0.4557   -1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740    0.3964   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291    0.9545   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281   -0.7650   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781    0.6068    1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774   -1.0950    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098   -0.5866    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741    0.0975    2.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    1.5353   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554    2.3514    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230    3.9755    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750    3.2975   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    3.8245    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190    3.0228    3.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598    2.0929    3.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733    1.2499    3.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470    2.0542    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378    2.5224   -2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2565    1.8552   -3.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918    3.5557   -3.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972    0.5070   -2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7422   -3.5666   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7621   -3.5287   -0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4226   -2.7629   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7397   -2.2659    0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4986   -2.0631    2.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2614   -3.0415    1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9502   -2.4323    3.5572 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
 11 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
 16 56  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  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       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337 -15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004 -15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.568 -17.504   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.108 -14.836   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      18.672 -18.480   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      18.672 -21.560   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      24.006 -21.560   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      21.339 -16.940   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      22.673 -16.170   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   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   20   26                                                       
CONECT   26   25                                                            
CONECT   27   18   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

COMPND    HMDB0250221
HETATM    1  C1  UNL     1       7.462   0.185  -1.917  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.417  -0.129  -0.433  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.156  -1.542  -0.124  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.961  -2.232  -0.595  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.603  -1.805  -0.232  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.194  -0.445  -0.696  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.745  -0.108  -0.300  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.557  -0.118   1.173  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.136   0.208   1.523  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.774   1.560   1.014  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.647   1.970   1.345  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.807   3.377   0.745  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.908   2.076   2.811  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.634   1.128   0.620  1.00  0.00           C  
HETATM   15  O1  UNL     1      -1.261   0.245  -0.175  1.00  0.00           O  
HETATM   16  N1  UNL     1      -3.023   1.321   0.824  1.00  0.00           N  
HETATM   17  C15 UNL     1      -4.015   0.552   0.162  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.538   0.949  -1.051  1.00  0.00           C  
HETATM   19  O2  UNL     1      -4.103   2.114  -1.650  1.00  0.00           O  
HETATM   20  C17 UNL     1      -4.622   2.548  -2.895  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.502   0.175  -1.667  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.949  -0.998  -1.078  1.00  0.00           C  
HETATM   23  O3  UNL     1      -6.916  -1.744  -1.729  1.00  0.00           O  
HETATM   24  C20 UNL     1      -7.455  -2.948  -1.244  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.403  -1.359   0.131  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.439  -0.611   0.775  1.00  0.00           C  
HETATM   27  O4  UNL     1      -3.905  -1.015   2.011  1.00  0.00           O  
HETATM   28  C23 UNL     1      -4.390  -2.217   2.574  1.00  0.00           C  
HETATM   29  H1  UNL     1       7.461  -0.716  -2.537  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.515   0.744  -2.173  1.00  0.00           H  
HETATM   31  H3  UNL     1       8.284   0.845  -2.208  1.00  0.00           H  
HETATM   32  H4  UNL     1       8.533   0.021  -0.129  1.00  0.00           H  
HETATM   33  H5  UNL     1       6.930   0.650   0.132  1.00  0.00           H  
HETATM   34  H6  UNL     1       8.052  -2.131  -0.528  1.00  0.00           H  
HETATM   35  H7  UNL     1       7.295  -1.679   0.998  1.00  0.00           H  
HETATM   36  H8  UNL     1       5.987  -2.394  -1.731  1.00  0.00           H  
HETATM   37  H9  UNL     1       6.070  -3.322  -0.247  1.00  0.00           H  
HETATM   38  H10 UNL     1       4.359  -1.975   0.849  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.876  -2.517  -0.747  1.00  0.00           H  
HETATM   40  H12 UNL     1       4.151  -0.456  -1.829  1.00  0.00           H  
HETATM   41  H13 UNL     1       4.774   0.396  -0.338  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.629   0.955  -0.668  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.028  -0.765  -0.818  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.278   0.607   1.638  1.00  0.00           H  
HETATM   45  H17 UNL     1       2.777  -1.095   1.654  1.00  0.00           H  
HETATM   46  H18 UNL     1       0.510  -0.587   1.060  1.00  0.00           H  
HETATM   47  H19 UNL     1       0.974   0.097   2.619  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.813   1.535  -0.109  1.00  0.00           H  
HETATM   49  H21 UNL     1       1.455   2.351   1.355  1.00  0.00           H  
HETATM   50  H22 UNL     1       0.023   3.975   1.163  1.00  0.00           H  
HETATM   51  H23 UNL     1      -0.675   3.298  -0.343  1.00  0.00           H  
HETATM   52  H24 UNL     1      -1.750   3.825   1.068  1.00  0.00           H  
HETATM   53  H25 UNL     1      -1.419   3.023   3.057  1.00  0.00           H  
HETATM   54  H26 UNL     1       0.060   2.093   3.352  1.00  0.00           H  
HETATM   55  H27 UNL     1      -1.573   1.250   3.160  1.00  0.00           H  
HETATM   56  H28 UNL     1      -3.347   2.054   1.485  1.00  0.00           H  
HETATM   57  H29 UNL     1      -5.738   2.522  -2.885  1.00  0.00           H  
HETATM   58  H30 UNL     1      -4.256   1.855  -3.679  1.00  0.00           H  
HETATM   59  H31 UNL     1      -4.292   3.556  -3.159  1.00  0.00           H  
HETATM   60  H32 UNL     1      -5.897   0.507  -2.618  1.00  0.00           H  
HETATM   61  H33 UNL     1      -7.742  -3.567  -2.140  1.00  0.00           H  
HETATM   62  H34 UNL     1      -6.762  -3.529  -0.624  1.00  0.00           H  
HETATM   63  H35 UNL     1      -8.423  -2.763  -0.700  1.00  0.00           H  
HETATM   64  H36 UNL     1      -5.740  -2.266   0.600  1.00  0.00           H  
HETATM   65  H37 UNL     1      -5.499  -2.063   2.700  1.00  0.00           H  
HETATM   66  H38 UNL     1      -4.261  -3.041   1.852  1.00  0.00           H  
HETATM   67  H39 UNL     1      -3.950  -2.432   3.557  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   13   14
CONECT   12   50   51   52
CONECT   13   53   54   55
CONECT   14   15   15   16
CONECT   16   17   56
CONECT   17   18   18   26
CONECT   18   19   21
CONECT   19   20
CONECT   20   57   58   59
CONECT   21   22   22   60
CONECT   22   23   25
CONECT   23   24
CONECT   24   61   62   63
CONECT   25   26   26   64
CONECT   26   27
CONECT   27   28
CONECT   28   65   66   67
END

HMDB0250221
     RDKit          3D
2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide
 67 67  0  0  0  0  0  0  0  0999 V2000
    7.4620    0.1851   -1.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4173   -0.1294   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1560   -1.5416   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide	MeSH

Chemical Formula

C₂₃H₃₉NO₄

Average Molecular Weight

393.568

Monoisotopic Molecular Weight

393.28790874

IUPAC Name

2,2-dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide

Traditional Name

2,2-dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC(C)(C)C(=O)NC1=C(OC)C=C(OC)C=C1OC

InChI Identifier

InChI=1S/C23H39NO4/c1-7-8-9-10-11-12-13-14-15-23(2,3)22(25)24-21-19(27-5)16-18(26-4)17-20(21)28-6/h16-17H,7-15H2,1-6H3,(H,24,25)

InChI Key

WAFNZAURAWBNDZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyanilines. These are organic compound containing an aniline group substituted at one or more positions by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Methoxyanilines

Alternative Parents

Substituents

Methoxyaniline
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Carboximidic acid
Carboximidic acid derivative
Ether
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
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	6.71	ALOGPS
logP	6.54	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	11.45	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	56.79 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	115.42 m³·mol⁻¹	ChemAxon
Polarizability	47.27 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]+	205.489	30932474
DeepCCS	[M-H]-	202.693	30932474
DeepCCS	[M-2H]-	237.289	30932474
DeepCCS	[M+Na]+	213.579	30932474
AllCCS	[M+H]+	202.6	32859911
AllCCS	[M+H-H2O]+	200.4	32859911
AllCCS	[M+NH4]+	204.7	32859911
AllCCS	[M+Na]+	205.3	32859911
AllCCS	[M-H]-	198.2	32859911
AllCCS	[M+Na-2H]-	200.2	32859911
AllCCS	[M+HCOO]-	202.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide	CCCCCCCCCCC(C)(C)C(=O)NC1=C(OC)C=C(OC)C=C1OC	3766.1	Standard polar	33892256
2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide	CCCCCCCCCCC(C)(C)C(=O)NC1=C(OC)C=C(OC)C=C1OC	2731.2	Standard non polar	33892256
2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide	CCCCCCCCCCC(C)(C)C(=O)NC1=C(OC)C=C(OC)C=C1OC	2873.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide,1TMS,isomer #1	CCCCCCCCCCC(C)(C)C(=O)N(C1=C(OC)C=C(OC)C=C1OC)[Si](C)(C)C	2725.1	Semi standard non polar	33892256
2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide,1TMS,isomer #1	CCCCCCCCCCC(C)(C)C(=O)N(C1=C(OC)C=C(OC)C=C1OC)[Si](C)(C)C	2702.7	Standard non polar	33892256
2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide,1TMS,isomer #1	CCCCCCCCCCC(C)(C)C(=O)N(C1=C(OC)C=C(OC)C=C1OC)[Si](C)(C)C	3270.1	Standard polar	33892256
2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide,1TBDMS,isomer #1	CCCCCCCCCCC(C)(C)C(=O)N(C1=C(OC)C=C(OC)C=C1OC)[Si](C)(C)C(C)(C)C	2977.2	Semi standard non polar	33892256
2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide,1TBDMS,isomer #1	CCCCCCCCCCC(C)(C)C(=O)N(C1=C(OC)C=C(OC)C=C1OC)[Si](C)(C)C(C)(C)C	2883.3	Standard non polar	33892256
2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide,1TBDMS,isomer #1	CCCCCCCCCCC(C)(C)C(=O)N(C1=C(OC)C=C(OC)C=C1OC)[Si](C)(C)C(C)(C)C	3351.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9844000000-62dae2e029f49fd85fb8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide 10V, Positive-QTOF	splash10-0006-0119000000-b3f050b2fcb4db61b465	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide 20V, Positive-QTOF	splash10-003r-4914000000-9af3062c68ea10005195	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide 40V, Positive-QTOF	splash10-052f-9400000000-282b8941e26544353254	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide 10V, Negative-QTOF	splash10-0006-0009000000-a6a2ba4045bfdb057230	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide 20V, Negative-QTOF	splash10-0006-0019000000-0b08aeb82f0a45254245	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide 40V, Negative-QTOF	splash10-00kf-6911000000-826d1fde0b9336f4af0d	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

109079

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122327

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 2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide (HMDB0250221)

MOL for HMDB0250221 (2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide)

3D MOL for HMDB0250221 (2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide)

3D SDF for HMDB0250221 (2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide)

3D-SDF for HMDB0250221 (2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide)

PDB for HMDB0250221 (2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide)

3D PDB for HMDB0250221 (2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide)

SMILES for HMDB0250221 (2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide)

INCHI for HMDB0250221 (2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide)

Structure for HMDB0250221 (2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide)

3D Structure for HMDB0250221 (2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra