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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:04 UTC

HMDB ID

HMDB0000583

Secondary Accession Numbers

HMDB00583

Metabolite Identification

Common Name

Docosanamide

Description

Docosanamide, also known as behenamide, belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine. Thus, docosanamide is considered to be a fatty amide. Based on a literature review a significant number of articles have been published on Docosanamide.

Structure

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

HMDB0000583
     RDKit          3D
Docosanamide
 69 68  0  0  0  0  0  0  0  0999 V2000
   -8.3014    1.8025   -1.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9571    1.4998   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7579    0.0477   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2962   -0.3037    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6508    0.5391    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1829    0.2079    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9449   -1.2116    1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737   -1.4894    1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -1.2616    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -1.5672    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759   -0.7305    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829   -1.0515    1.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708   -0.8355    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    0.6045    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    0.9320   -0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993    0.6533   -0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    0.9992   -2.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797    0.7556   -2.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071    1.5802   -0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0923    1.4042   -0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4421   -0.0209   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9340   -0.2040   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4101   -1.5050   -0.2170 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6924    0.7796   -0.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3808    2.8988   -1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9331    1.3309   -2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2527    1.5132   -1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6214    2.1819    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0470    1.6664   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1675   -0.5651   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3143   -0.1963    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7672   -0.2322   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2720   -1.3671    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1131    0.4097    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7188    1.6248    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963    0.8963    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673    0.3856    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161   -1.4638    2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3314   -1.8554    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521   -0.9811    2.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3891   -2.5907    2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078   -1.9161   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363   -0.1785    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270   -2.6384    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -1.3703   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -0.9360    2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    0.3497    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -0.4171    2.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921   -2.1088    2.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -1.1387    0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -1.4810   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624    0.7622    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    1.3077    1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234    0.3578   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800    1.9986   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -0.4100   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    1.3224    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0422    0.4444   -2.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285    2.0849   -2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4576    0.9114   -3.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1265   -0.3149   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3705    2.6588   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1906    1.2556   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4844    2.0670   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746    1.7485   -1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0259   -0.3193    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702   -0.6937   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1805   -1.8647   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0451   -2.1076    0.5625 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  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
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 16 57  1  0
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 18 60  1  0
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 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 23 68  1  0
 23 69  1  0
M  END


  Mrv1652305231918272D          

 24 23  0  0  0  0            999 V2000
   31.3518  -10.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0664   -9.5782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4925   -9.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2070   -9.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7780   -9.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9215   -9.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0635   -9.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6359   -9.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3491   -9.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3505   -9.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6346   -9.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0650   -9.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9200   -9.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7794   -9.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2056   -9.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4939   -9.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4911   -9.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2084   -9.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7767   -9.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9229   -9.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0621   -9.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6374   -9.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3476   -9.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3518   -9.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000583

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H2,23,24)

> <INCHI_KEY>
ORAWFNKFUWGRJG-UHFFFAOYSA-N

> <FORMULA>
C22H45NO

> <MOLECULAR_WEIGHT>
339.5988

> <EXACT_MASS>
339.350115067

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
47.63149059679789

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
docosanamide

> <ALOGPS_LOGP>
9.15

> <JCHEM_LOGP>
8.117052154

> <ALOGPS_LOGS>
-7.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.883920541768287

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3815449951119874

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
106.51179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
behenamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000583
     RDKit          3D
Docosanamide
 69 68  0  0  0  0  0  0  0  0999 V2000
   -8.3014    1.8025   -1.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9571    1.4998   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7579    0.0477   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2962   -0.3037    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6508    0.5391    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1829    0.2079    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9449   -1.2116    1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737   -1.4894    1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -1.2616    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -1.5672    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759   -0.7305    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829   -1.0515    1.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708   -0.8355    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    0.6045    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    0.9320   -0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993    0.6533   -0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    0.9992   -2.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797    0.7556   -2.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071    1.5802   -0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0923    1.4042   -0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4421   -0.0209   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9340   -0.2040   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4101   -1.5050   -0.2170 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6924    0.7796   -0.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3808    2.8988   -1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9331    1.3309   -2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2527    1.5132   -1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6214    2.1819    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0470    1.6664   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1675   -0.5651   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3143   -0.1963    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7672   -0.2322   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2720   -1.3671    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1131    0.4097    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7188    1.6248    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963    0.8963    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673    0.3856    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161   -1.4638    2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3314   -1.8554    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521   -0.9811    2.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3891   -2.5907    2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078   -1.9161   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363   -0.1785    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270   -2.6384    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -1.3703   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -0.9360    2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    0.3497    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -0.4171    2.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921   -2.1088    2.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -1.1387    0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -1.4810   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624    0.7622    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    1.3077    1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234    0.3578   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800    1.9986   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -0.4100   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    1.3224    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0422    0.4444   -2.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285    2.0849   -2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4576    0.9114   -3.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1265   -0.3149   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3705    2.6588   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1906    1.2556   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4844    2.0670   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746    1.7485   -1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0259   -0.3193    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702   -0.6937   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1805   -1.8647   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0451   -2.1076    0.5625 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  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 23 68  1  0
 23 69  1  0
M  END

HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  O   UNK     0      58.523 -20.189   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0      59.857 -17.879   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      43.853 -17.879   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      45.186 -18.649   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      42.519 -18.649   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      46.520 -17.879   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      41.185 -17.879   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      47.854 -18.649   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      39.852 -18.649   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      49.188 -17.879   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      38.518 -17.879   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      50.521 -18.649   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.184 -18.649   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      51.855 -17.879   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.850 -17.879   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      53.189 -18.649   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.517 -18.649   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      54.522 -17.879   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.183 -17.879   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      55.856 -18.649   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.849 -18.649   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      57.190 -17.879   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.516 -17.879   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      58.523 -18.649   0.000  0.00  0.00           C+0
CONECT    1   24                                                            
CONECT    2   24                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21                                                            
CONECT   24    1    2   22                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0000583
HETATM    1  C1  UNL     1      -8.301   1.802  -1.765  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.957   1.500  -0.440  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.758   0.048  -0.057  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.296  -0.304   0.069  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.651   0.539   1.119  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.183   0.208   1.266  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.945  -1.212   1.652  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.474  -1.489   1.795  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.679  -1.262   0.552  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.238  -1.567   0.736  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.576  -0.731   1.787  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.883  -1.052   1.948  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.671  -0.835   0.685  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.547   0.604   0.280  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.312   0.932  -0.986  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.799   0.653  -0.824  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.498   0.999  -2.108  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.980   0.756  -2.067  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.607   1.580  -0.996  1.00  0.00           C  
HETATM   20  C20 UNL     1       8.092   1.404  -0.900  1.00  0.00           C  
HETATM   21  C21 UNL     1       8.442  -0.021  -0.601  1.00  0.00           C  
HETATM   22  C22 UNL     1       9.934  -0.204  -0.497  1.00  0.00           C  
HETATM   23  N1  UNL     1      10.410  -1.505  -0.217  1.00  0.00           N  
HETATM   24  O1  UNL     1      10.692   0.780  -0.658  1.00  0.00           O  
HETATM   25  H1  UNL     1      -8.381   2.899  -1.937  1.00  0.00           H  
HETATM   26  H2  UNL     1      -8.933   1.331  -2.571  1.00  0.00           H  
HETATM   27  H3  UNL     1      -7.253   1.513  -1.815  1.00  0.00           H  
HETATM   28  H4  UNL     1      -8.621   2.182   0.368  1.00  0.00           H  
HETATM   29  H5  UNL     1     -10.047   1.666  -0.563  1.00  0.00           H  
HETATM   30  H6  UNL     1      -9.167  -0.565  -0.892  1.00  0.00           H  
HETATM   31  H7  UNL     1      -9.314  -0.196   0.846  1.00  0.00           H  
HETATM   32  H8  UNL     1      -6.767  -0.232  -0.878  1.00  0.00           H  
HETATM   33  H9  UNL     1      -7.272  -1.367   0.442  1.00  0.00           H  
HETATM   34  H10 UNL     1      -7.113   0.410   2.110  1.00  0.00           H  
HETATM   35  H11 UNL     1      -6.719   1.625   0.870  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.696   0.896   1.985  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.667   0.386   0.278  1.00  0.00           H  
HETATM   38  H14 UNL     1      -5.416  -1.464   2.626  1.00  0.00           H  
HETATM   39  H15 UNL     1      -5.331  -1.855   0.830  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.052  -0.981   2.691  1.00  0.00           H  
HETATM   41  H17 UNL     1      -3.389  -2.591   2.034  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.108  -1.916  -0.236  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.736  -0.179   0.246  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.027  -2.638   0.935  1.00  0.00           H  
HETATM   45  H21 UNL     1      -0.742  -1.370  -0.262  1.00  0.00           H  
HETATM   46  H22 UNL     1      -1.071  -0.936   2.765  1.00  0.00           H  
HETATM   47  H23 UNL     1      -0.693   0.350   1.614  1.00  0.00           H  
HETATM   48  H24 UNL     1       1.265  -0.417   2.778  1.00  0.00           H  
HETATM   49  H25 UNL     1       0.992  -2.109   2.323  1.00  0.00           H  
HETATM   50  H26 UNL     1       2.731  -1.139   0.843  1.00  0.00           H  
HETATM   51  H27 UNL     1       1.269  -1.481  -0.114  1.00  0.00           H  
HETATM   52  H28 UNL     1       0.462   0.762   0.007  1.00  0.00           H  
HETATM   53  H29 UNL     1       1.820   1.308   1.067  1.00  0.00           H  
HETATM   54  H30 UNL     1       1.923   0.358  -1.842  1.00  0.00           H  
HETATM   55  H31 UNL     1       2.180   1.999  -1.194  1.00  0.00           H  
HETATM   56  H32 UNL     1       3.989  -0.410  -0.578  1.00  0.00           H  
HETATM   57  H33 UNL     1       4.178   1.322   0.002  1.00  0.00           H  
HETATM   58  H34 UNL     1       4.042   0.444  -2.950  1.00  0.00           H  
HETATM   59  H35 UNL     1       4.329   2.085  -2.297  1.00  0.00           H  
HETATM   60  H36 UNL     1       6.458   0.911  -3.052  1.00  0.00           H  
HETATM   61  H37 UNL     1       6.127  -0.315  -1.800  1.00  0.00           H  
HETATM   62  H38 UNL     1       6.371   2.659  -1.182  1.00  0.00           H  
HETATM   63  H39 UNL     1       6.191   1.256  -0.004  1.00  0.00           H  
HETATM   64  H40 UNL     1       8.484   2.067  -0.105  1.00  0.00           H  
HETATM   65  H41 UNL     1       8.575   1.749  -1.845  1.00  0.00           H  
HETATM   66  H42 UNL     1       8.026  -0.319   0.372  1.00  0.00           H  
HETATM   67  H43 UNL     1       8.070  -0.694  -1.402  1.00  0.00           H  
HETATM   68  H44 UNL     1      11.181  -1.865  -0.848  1.00  0.00           H  
HETATM   69  H45 UNL     1      10.045  -2.108   0.562  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18   58   59
CONECT   18   19   60   61
CONECT   19   20   62   63
CONECT   20   21   64   65
CONECT   21   22   66   67
CONECT   22   23   24   24
CONECT   23   68   69
END

HMDB0000583
     RDKit          3D
Docosanamide
 69 68  0  0  0  0  0  0  0  0999 V2000
   -8.3014    1.8025   -1.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9571    1.4998   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7579    0.0477   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2962   -0.3037    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6508    0.5391    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1829    0.2079    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9449   -1.2116    1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737   -1.4894    1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -1.2616    0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -1.5672    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759   -0.7305    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829   -1.0515    1.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708   -0.8355    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    0.6045    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    0.9320   -0.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993    0.6533   -0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    0.9992   -2.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797    0.7556   -2.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071    1.5802   -0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0923    1.4042   -0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4421   -0.0209   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9340   -0.2040   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4101   -1.5050   -0.2170 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6924    0.7796   -0.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3808    2.8988   -1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9331    1.3309   -2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2527    1.5132   -1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6214    2.1819    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0470    1.6664   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1675   -0.5651   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3143   -0.1963    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7672   -0.2322   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2720   -1.3671    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1131    0.4097    2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7188    1.6248    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963    0.8963    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673    0.3856    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4161   -1.4638    2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3314   -1.8554    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0521   -0.9811    2.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3891   -2.5907    2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078   -1.9161   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7363   -0.1785    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270   -2.6384    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -1.3703   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -0.9360    2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    0.3497    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -0.4171    2.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921   -2.1088    2.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -1.1387    0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -1.4810   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624    0.7622    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    1.3077    1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234    0.3578   -1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800    1.9986   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -0.4100   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    1.3224    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0422    0.4444   -2.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285    2.0849   -2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4576    0.9114   -3.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1265   -0.3149   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3705    2.6588   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1906    1.2556   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4844    2.0670   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5746    1.7485   -1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0259   -0.3193    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702   -0.6937   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1805   -1.8647   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0451   -2.1076    0.5625 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  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 23 68  1  0
 23 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Behenamide	HMDB
Behenic acid amide	HMDB
Behenic amide	HMDB
Behenylamide	HMDB

Chemical Formula

C₂₂H₄₅NO

Average Molecular Weight

339.5988

Monoisotopic Molecular Weight

339.350115067

IUPAC Name

docosanamide

Traditional Name

behenamide

CAS Registry Number

3061-75-4

SMILES

CCCCCCCCCCCCCCCCCCCCCC(N)=O

InChI Identifier

InChI=1S/C22H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H2,23,24)

InChI Key

ORAWFNKFUWGRJG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

Fatty amides

Alternative Parents

Substituents

Fatty amide
Primary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0000583)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0000583)

Source

Endogenous

Endogenous (HMDB: HMDB0000583)

Animal

Animal (HMDB: HMDB0000583)

Exogenous

Food

Food (HMDB: HMDB0000583)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0000583)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0000583)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0000583)

Lipid metabolism pathway (HMDB: HMDB0000583)

Cellular process

Cell signaling (HMDB: HMDB0000583)

Biochemical process

Lipid transport (HMDB: HMDB0000583)

Role

Biological role

Energy source (HMDB: HMDB0000583)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0000583)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	110 - 113 °C	Not Available
Boiling Point	471.12 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.00029 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	9.329 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.3e-05 g/L	ALOGPS
logP	9.15	ALOGPS
logP	8.12	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	16.88	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.09 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	106.51 m³·mol⁻¹	ChemAxon
Polarizability	47.63 Å³	ChemAxon
Number of Rings	0	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
DarkChem	[M+H]+	191.8	31661259
DarkChem	[M-H]-	192.164	31661259
AllCCS	[M+H]+	203.154	32859911
AllCCS	[M-H]-	192.62	32859911
DeepCCS	[M+H]+	193.072	30932474
DeepCCS	[M-H]-	189.355	30932474
DeepCCS	[M-2H]-	225.598	30932474
DeepCCS	[M+Na]+	201.887	30932474
AllCCS	[M+H]+	203.2	32859911
AllCCS	[M+H-H2O]+	200.7	32859911
AllCCS	[M+NH4]+	205.5	32859911
AllCCS	[M+Na]+	206.1	32859911
AllCCS	[M-H]-	192.6	32859911
AllCCS	[M+Na-2H]-	194.4	32859911
AllCCS	[M+HCOO]-	196.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	11.4 minutes	32390414
Predicted by Siyang on May 30, 2022	29.0709 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.99 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	45.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3467.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	833.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	316.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	424.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	683.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1164.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1124.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	125.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2722.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	696.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2235.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	981.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	565.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	826.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	533.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Docosanamide	CCCCCCCCCCCCCCCCCCCCCC(N)=O	3772.5	Standard polar	33892256
Docosanamide	CCCCCCCCCCCCCCCCCCCCCC(N)=O	2735.1	Standard non polar	33892256
Docosanamide	CCCCCCCCCCCCCCCCCCCCCC(N)=O	2807.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Docosanamide,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)N[Si](C)(C)C	2836.4	Semi standard non polar	33892256
Docosanamide,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)N[Si](C)(C)C	2733.7	Standard non polar	33892256
Docosanamide,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)N[Si](C)(C)C	2963.1	Standard polar	33892256
Docosanamide,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2971.3	Semi standard non polar	33892256
Docosanamide,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2887.3	Standard non polar	33892256
Docosanamide,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2761.5	Standard polar	33892256
Docosanamide,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)N[Si](C)(C)C(C)(C)C	3025.0	Semi standard non polar	33892256
Docosanamide,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)N[Si](C)(C)C(C)(C)C	2938.4	Standard non polar	33892256
Docosanamide,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)N[Si](C)(C)C(C)(C)C	3000.6	Standard polar	33892256
Docosanamide,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3398.3	Semi standard non polar	33892256
Docosanamide,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3207.6	Standard non polar	33892256
Docosanamide,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2966.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Docosanamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9780000000-2e9365899b245c25c6a7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Docosanamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Docosanamide 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 - Docosanamide 10V, Positive-QTOF	splash10-006x-0019000000-e08ec8abb87f590adbaf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanamide 20V, Positive-QTOF	splash10-00di-3569000000-6795fc54dfaff10f0e22	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanamide 40V, Positive-QTOF	splash10-052f-7960000000-20225e25812ed3ec5c05	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanamide 10V, Negative-QTOF	splash10-000i-0009000000-c9cab6c3ce1e2dda926d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanamide 20V, Negative-QTOF	splash10-000l-5029000000-58c604b1d86e4cf7315d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanamide 40V, Negative-QTOF	splash10-0006-9000000000-2f8ebf6363213a9f2094	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanamide 10V, Positive-QTOF	splash10-0006-2009000000-dc2a0b726e3adca1a049	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanamide 20V, Positive-QTOF	splash10-0596-9037000000-05d45aa71b09eee5c3dd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanamide 40V, Positive-QTOF	splash10-0a4l-9000000000-3a2028429d1b2fab33ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanamide 10V, Negative-QTOF	splash10-000i-0009000000-441ed6bf73e3a5fc5b7f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanamide 20V, Negative-QTOF	splash10-0006-9004000000-da66ea2df9347ec28f8f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Docosanamide 40V, Negative-QTOF	splash10-0006-9000000000-90726b17dc36e29c5299	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022129

KNApSAcK ID

Not Available

Chemspider ID

68940

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5565

PubChem Compound

76468

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1364661

References

Synthesis Reference

Long-chain aliphatic amides. (1963), 3 pp. GB 939378 19631016 CAN 60:30544 AN 1964:30544

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Carpenter T, Poore DD, Gee AJ, Deshpande P, Merkler DJ, Johnson ME: Use of reversed phase HP liquid chromatography to assay conversion of N-acylglycines to primary fatty acid amides by peptidylglycine-alpha-amidating monooxygenase. J Chromatogr B Analyt Technol Biomed Life Sci. 2004 Sep 25;809(1):15-21. [PubMed:15282088 ]

Showing metabocard for Docosanamide (HMDB0000583)

MOL for HMDB0000583 (Docosanamide)

3D MOL for HMDB0000583 (Docosanamide)

3D SDF for HMDB0000583 (Docosanamide)

3D-SDF for HMDB0000583 (Docosanamide)

PDB for HMDB0000583 (Docosanamide)

3D PDB for HMDB0000583 (Docosanamide)

SMILES for HMDB0000583 (Docosanamide)

INCHI for HMDB0000583 (Docosanamide)

Structure for HMDB0000583 (Docosanamide)

3D Structure for HMDB0000583 (Docosanamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra