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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:39:42 UTC

Update Date

2021-09-26 22:52:17 UTC

HMDB ID

HMDB0244507

Secondary Accession Numbers

None

Metabolite Identification

Common Name

13-Docosenamide

Description

13-docosenamide, also known as erucamide, 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. Based on a literature review very few articles have been published on 13-docosenamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 13-docosenamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 13-Docosenamide 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

HMDB0251924
     RDKit          3D
ERUCAMIDE
 67 66  0  0  0  0  0  0  0  0999 V2000
   -8.6708   -0.0897   -2.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1622   -0.8097   -1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3919    0.2125   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8304   -0.3880    0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9002   -1.5063    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7028   -1.3356   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251   -0.3876    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097    1.0545    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476    1.8141    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108    1.2193    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    2.0267    1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063    1.6182    2.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239    0.1861    2.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -0.0475    1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   -1.4538    1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2307   -1.8263    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709   -1.2754    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    0.1232   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    0.3682   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346   -0.4534   -1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4326   -0.1913   -1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6277    1.2241   -1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9537    1.7432   -1.7672 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7037    1.9926   -2.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5142   -0.7480   -3.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1240    0.8625   -2.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7679    0.0836   -2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0651   -1.1570   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5603   -1.6976   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1103    1.0046   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5927    0.6878   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4792    0.3916    1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7135   -0.8412    1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4830   -2.4319    0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5804   -1.8559    1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558   -1.1771   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1879   -2.3630   -0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148   -0.5384   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851   -0.7346    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131    1.3647    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2952    1.3863   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125    2.9161    0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    0.1308    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042    3.0796    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561    2.0040    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442    1.9166    3.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426    2.2341    2.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015   -0.5275    2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    0.0249    3.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281    0.7342    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120    0.1631    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -2.0774    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023   -1.8120    2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367   -2.9762    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734   -1.7700   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381   -1.8697   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2243   -1.6514    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154    0.8926    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4864    0.4874   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836    1.4323   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7785   -0.0711    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -0.2664   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8524   -1.5479   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7757   -0.8428   -2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8952   -0.4960   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5880    1.4555   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2773    2.3826   -2.4993 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  2  3
 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
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
M  END


  Mrv1533004251508202D          

 24 23  0  0  0  0            999 V2000
   -1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 N   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
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244507

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC=CCCCCCCCCCCCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)

> <INCHI_KEY>
UAUDZVJPLUQNMU-UHFFFAOYSA-N

> <FORMULA>
C22H43NO

> <MOLECULAR_WEIGHT>
337.592

> <EXACT_MASS>
337.334465009

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
46.60279112843862

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
docos-13-enamide

> <ALOGPS_LOGP>
8.74

> <JCHEM_LOGP>
7.755130497333334

> <ALOGPS_LOGS>
-7.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.883920541768287

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3815449951119882

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
107.62839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
docos-13-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251924
     RDKit          3D
ERUCAMIDE
 67 66  0  0  0  0  0  0  0  0999 V2000
   -8.6708   -0.0897   -2.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1622   -0.8097   -1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3919    0.2125   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8304   -0.3880    0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9002   -1.5063    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7028   -1.3356   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251   -0.3876    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097    1.0545    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476    1.8141    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108    1.2193    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    2.0267    1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063    1.6182    2.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239    0.1861    2.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -0.0475    1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   -1.4538    1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2307   -1.8263    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709   -1.2754    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    0.1232   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    0.3682   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346   -0.4534   -1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4326   -0.1913   -1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6277    1.2241   -1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9537    1.7432   -1.7672 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7037    1.9926   -2.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5142   -0.7480   -3.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1240    0.8625   -2.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7679    0.0836   -2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0651   -1.1570   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5603   -1.6976   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1103    1.0046   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5927    0.6878   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4792    0.3916    1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7135   -0.8412    1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4830   -2.4319    0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5804   -1.8559    1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558   -1.1771   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1879   -2.3630   -0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148   -0.5384   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851   -0.7346    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131    1.3647    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2952    1.3863   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125    2.9161    0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    0.1308    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042    3.0796    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561    2.0040    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442    1.9166    3.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426    2.2341    2.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015   -0.5275    2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    0.0249    3.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281    0.7342    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120    0.1631    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -2.0774    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023   -1.8120    2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367   -2.9762    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734   -1.7700   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381   -1.8697   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2243   -1.6514    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154    0.8926    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4864    0.4874   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836    1.4323   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7785   -0.0711    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -0.2664   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8524   -1.5479   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7757   -0.8428   -2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8952   -0.4960   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5880    1.4555   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2773    2.3826   -2.4993 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  2  3
 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
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -3.120   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.787   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.453   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.881   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.214   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.548   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.882   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.215   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.549   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      26.220   7.438   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      24.887   5.128   0.000  0.00  0.00           N+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                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

COMPND    HMDB0251924
HETATM    1  C1  UNL     1      -8.671  -0.090  -2.470  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.162  -0.810  -1.229  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.392   0.212  -0.417  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.830  -0.388   0.854  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.900  -1.506   0.625  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.703  -1.336  -0.197  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.625  -0.388   0.160  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.910   1.055   0.224  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.648   1.814   0.535  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.511   1.219   0.698  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.286   2.027   1.007  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.306   1.618   2.325  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.724   0.186   2.403  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.787  -0.047   1.313  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.257  -1.454   1.325  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.231  -1.826   0.318  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.571  -1.275   0.179  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.851   0.123  -0.093  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.366   0.368  -0.176  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.935  -0.453  -1.291  1.00  0.00           C  
HETATM   21  C21 UNL     1       8.433  -0.191  -1.439  1.00  0.00           C  
HETATM   22  C22 UNL     1       8.628   1.224  -1.784  1.00  0.00           C  
HETATM   23  N1  UNL     1       9.954   1.743  -1.767  1.00  0.00           N  
HETATM   24  O1  UNL     1       7.704   1.993  -2.090  1.00  0.00           O  
HETATM   25  H1  UNL     1      -8.514  -0.748  -3.369  1.00  0.00           H  
HETATM   26  H2  UNL     1      -8.124   0.862  -2.630  1.00  0.00           H  
HETATM   27  H3  UNL     1      -9.768   0.084  -2.433  1.00  0.00           H  
HETATM   28  H4  UNL     1      -9.065  -1.157  -0.688  1.00  0.00           H  
HETATM   29  H5  UNL     1      -7.560  -1.698  -1.470  1.00  0.00           H  
HETATM   30  H6  UNL     1      -8.110   1.005  -0.122  1.00  0.00           H  
HETATM   31  H7  UNL     1      -6.593   0.688  -0.996  1.00  0.00           H  
HETATM   32  H8  UNL     1      -6.479   0.392   1.507  1.00  0.00           H  
HETATM   33  H9  UNL     1      -7.713  -0.841   1.432  1.00  0.00           H  
HETATM   34  H10 UNL     1      -6.483  -2.432   0.283  1.00  0.00           H  
HETATM   35  H11 UNL     1      -5.580  -1.856   1.673  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.956  -1.177  -1.295  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.188  -2.363  -0.248  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.815  -0.538  -0.626  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.085  -0.735   1.102  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.613   1.365   1.014  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.295   1.386  -0.772  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.713   2.916   0.623  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.407   0.131   0.615  1.00  0.00           H  
HETATM   44  H20 UNL     1      -0.604   3.080   1.108  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.456   2.004   0.189  1.00  0.00           H  
HETATM   46  H22 UNL     1      -0.344   1.917   3.166  1.00  0.00           H  
HETATM   47  H23 UNL     1       1.243   2.234   2.450  1.00  0.00           H  
HETATM   48  H24 UNL     1      -0.101  -0.527   2.322  1.00  0.00           H  
HETATM   49  H25 UNL     1       1.240   0.025   3.354  1.00  0.00           H  
HETATM   50  H26 UNL     1       2.528   0.734   1.492  1.00  0.00           H  
HETATM   51  H27 UNL     1       1.312   0.163   0.328  1.00  0.00           H  
HETATM   52  H28 UNL     1       1.318  -2.077   1.112  1.00  0.00           H  
HETATM   53  H29 UNL     1       2.502  -1.812   2.368  1.00  0.00           H  
HETATM   54  H30 UNL     1       3.337  -2.976   0.385  1.00  0.00           H  
HETATM   55  H31 UNL     1       2.673  -1.770  -0.697  1.00  0.00           H  
HETATM   56  H32 UNL     1       5.038  -1.870  -0.694  1.00  0.00           H  
HETATM   57  H33 UNL     1       5.224  -1.651   1.037  1.00  0.00           H  
HETATM   58  H34 UNL     1       4.515   0.893   0.621  1.00  0.00           H  
HETATM   59  H35 UNL     1       4.486   0.487  -1.102  1.00  0.00           H  
HETATM   60  H36 UNL     1       6.584   1.432  -0.214  1.00  0.00           H  
HETATM   61  H37 UNL     1       6.778  -0.071   0.793  1.00  0.00           H  
HETATM   62  H38 UNL     1       6.382  -0.266  -2.216  1.00  0.00           H  
HETATM   63  H39 UNL     1       6.852  -1.548  -1.052  1.00  0.00           H  
HETATM   64  H40 UNL     1       8.776  -0.843  -2.293  1.00  0.00           H  
HETATM   65  H41 UNL     1       8.895  -0.496  -0.488  1.00  0.00           H  
HETATM   66  H42 UNL     1      10.588   1.455  -0.989  1.00  0.00           H  
HETATM   67  H43 UNL     1      10.277   2.383  -2.499  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   10   42
CONECT   10   11   43
CONECT   11   12   44   45
CONECT   12   13   46   47
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   52   53
CONECT   16   17   54   55
CONECT   17   18   56   57
CONECT   18   19   58   59
CONECT   19   20   60   61
CONECT   20   21   62   63
CONECT   21   22   64   65
CONECT   22   23   24   24
CONECT   23   66   67
END

HMDB0251924
     RDKit          3D
ERUCAMIDE
 67 66  0  0  0  0  0  0  0  0999 V2000
   -8.6708   -0.0897   -2.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1622   -0.8097   -1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3919    0.2125   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8304   -0.3880    0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9002   -1.5063    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7028   -1.3356   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251   -0.3876    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097    1.0545    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476    1.8141    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108    1.2193    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    2.0267    1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063    1.6182    2.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239    0.1861    2.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -0.0475    1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   -1.4538    1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2307   -1.8263    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709   -1.2754    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    0.1232   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    0.3682   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346   -0.4534   -1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4326   -0.1913   -1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6277    1.2241   -1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9537    1.7432   -1.7672 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7037    1.9926   -2.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5142   -0.7480   -3.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1240    0.8625   -2.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7679    0.0836   -2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0651   -1.1570   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5603   -1.6976   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1103    1.0046   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5927    0.6878   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4792    0.3916    1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7135   -0.8412    1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4830   -2.4319    0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5804   -1.8559    1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558   -1.1771   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1879   -2.3630   -0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148   -0.5384   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851   -0.7346    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131    1.3647    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2952    1.3863   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125    2.9161    0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    0.1308    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042    3.0796    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561    2.0040    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442    1.9166    3.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426    2.2341    2.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015   -0.5275    2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    0.0249    3.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281    0.7342    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120    0.1631    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -2.0774    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023   -1.8120    2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367   -2.9762    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734   -1.7700   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381   -1.8697   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2243   -1.6514    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154    0.8926    0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4864    0.4874   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836    1.4323   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7785   -0.0711    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -0.2664   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8524   -1.5479   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7757   -0.8428   -2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8952   -0.4960   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5880    1.4555   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2773    2.3826   -2.4993 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  2  3
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 15 16  1  0
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 17 18  1  0
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 20 21  1  0
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 22 23  1  0
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  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
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 23 66  1  0
 23 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Erucamide	MeSH
Erucilamide	MeSH
Erucyl amide	MeSH
Docos-13-enimidate	Generator

Chemical Formula

C₂₂H₄₃NO

Average Molecular Weight

337.592

Monoisotopic Molecular Weight

337.334465009

IUPAC Name

docos-13-enamide

Traditional Name

docos-13-enamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCCCCCCC(N)=O

InChI Identifier

InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)

InChI Key

UAUDZVJPLUQNMU-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

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	8.74	ALOGPS
logP	7.76	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	19	ChemAxon
Refractivity	107.63 m³·mol⁻¹	ChemAxon
Polarizability	46.6 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
DeepCCS	[M+H]+	192.714	30932474
DeepCCS	[M-H]-	189.299	30932474
DeepCCS	[M-2H]-	225.239	30932474
DeepCCS	[M+Na]+	201.529	30932474
AllCCS	[M+H]+	198.9	32859911
AllCCS	[M+H-H2O]+	196.4	32859911
AllCCS	[M+NH4]+	201.3	32859911
AllCCS	[M+Na]+	202.0	32859911
AllCCS	[M-H]-	193.5	32859911
AllCCS	[M+Na-2H]-	195.8	32859911
AllCCS	[M+HCOO]-	198.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	28.4398 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.46 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
13-Docosenamide,1TMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCC(=O)N[Si](C)(C)C	2818.8	Semi standard non polar	33892256
13-Docosenamide,1TMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCC(=O)N[Si](C)(C)C	2697.7	Standard non polar	33892256
13-Docosenamide,1TMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCC(=O)N[Si](C)(C)C	2854.9	Standard polar	33892256
13-Docosenamide,2TMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2928.0	Semi standard non polar	33892256
13-Docosenamide,2TMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2837.2	Standard non polar	33892256
13-Docosenamide,2TMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2695.7	Standard polar	33892256
13-Docosenamide,1TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCC(=O)N[Si](C)(C)C(C)(C)C	3015.1	Semi standard non polar	33892256
13-Docosenamide,1TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCC(=O)N[Si](C)(C)C(C)(C)C	2898.3	Standard non polar	33892256
13-Docosenamide,1TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCC(=O)N[Si](C)(C)C(C)(C)C	2911.2	Standard polar	33892256
13-Docosenamide,2TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3365.1	Semi standard non polar	33892256
13-Docosenamide,2TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3157.2	Standard non polar	33892256
13-Docosenamide,2TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCCCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2882.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Docosenamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9760000000-4bd9b1cc0a748cb0d41a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Docosenamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Docosenamide 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 - 13-Docosenamide 10V, Positive-QTOF	splash10-00dr-0019000000-7e988f4718b62b659352	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Docosenamide 20V, Positive-QTOF	splash10-00dl-4479000000-9f9efda6db5aa857c565	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Docosenamide 40V, Positive-QTOF	splash10-0006-9570000000-becbedacc5f65b7a4e01	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Docosenamide 10V, Negative-QTOF	splash10-000i-0009000000-78fea27cf481644b4402	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Docosenamide 20V, Negative-QTOF	splash10-000l-4029000000-140eb3a801baf90cac0c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Docosenamide 40V, Negative-QTOF	splash10-0006-9000000000-5fe6e10a1279a3150c16	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Docosenamide 10V, Positive-QTOF	splash10-000i-1009000000-cfd82c995bd2f6a2836b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Docosenamide 20V, Positive-QTOF	splash10-059i-9438000000-a38cf5ea24036880963f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Docosenamide 40V, Positive-QTOF	splash10-0apl-9100000000-cb74b484c69009a53f45	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Docosenamide 10V, Negative-QTOF	splash10-000i-0009000000-ea5b96d27a08cf067598	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Docosenamide 20V, Negative-QTOF	splash10-0006-9003000000-ab314a85893aa3ab308a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Docosenamide 40V, Negative-QTOF	splash10-0006-9000000000-90726b17dc36e29c5299	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

C00052505

Chemspider ID

7922

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8214

PDB ID

Not Available

ChEBI ID

156290

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 13-Docosenamide (HMDB0244507)

MOL for HMDB0244507 (13-Docosenamide)

3D MOL for HMDB0244507 (13-Docosenamide)

3D SDF for HMDB0244507 (13-Docosenamide)

3D-SDF for HMDB0244507 (13-Docosenamide)

PDB for HMDB0244507 (13-Docosenamide)

3D PDB for HMDB0244507 (13-Docosenamide)

SMILES for HMDB0244507 (13-Docosenamide)

INCHI for HMDB0244507 (13-Docosenamide)

Structure for HMDB0244507 (13-Docosenamide)

3D Structure for HMDB0244507 (13-Docosenamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra