Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:54:29 UTC

Update Date

2021-09-26 23:07:39 UTC

HMDB ID

HMDB0253992

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Laurocapram

Description

1-dodecylazepan-2-one belongs to the class of organic compounds known as caprolactams. These are cyclic amides of caproic acid. Caproic acid is the carboxylic acid derived from hexane with the general formula C5H11COOH. Based on a literature review very few articles have been published on 1-dodecylazepan-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Laurocapram is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Laurocapram 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

HMDB0253992
     RDKit          3D
Laurocapram
 55 55  0  0  0  0  0  0  0  0999 V2000
    6.9357   -1.2457    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -0.0691    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2089   -0.4679    1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852   -1.4384    1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831   -0.8501    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    0.3935    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    0.8593   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797    2.1121   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    2.5826   -1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296    1.5556   -2.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793    1.1845   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996    0.1531   -1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6337   -0.2649   -0.8929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501   -1.3987   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -1.0453    1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3362   -1.4302    1.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1923   -1.1920    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1235    0.2407   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8445    0.4747   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8219    1.4558   -1.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6958   -0.8178   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996   -1.7616    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2624   -1.9485   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6991    0.4865   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9271    0.6107    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7753    0.4161    2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7645   -1.0126    2.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741   -1.7503    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871   -2.3447    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812   -1.5822   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -0.5346   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163    0.1916    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350    1.2186    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    1.0610   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626    0.0695   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905    1.9486    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817    2.9065   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    3.5452   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012    2.7953   -2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    1.9957   -3.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000    0.6637   -2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113    0.8423   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900    2.1081   -1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428   -0.6938   -2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112    0.5904   -2.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668   -1.6231    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8793   -2.2775   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274    0.0665    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3116   -1.5365    2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639   -2.5279    1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7503   -0.8454    2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2471   -1.3738    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8920   -1.8392   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9408    0.3638   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2405    0.9799    0.6188 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  2  0
 19 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
M  END


  Mrv1572004221604142D          

 20 20  0  0  0  0            999 V2000
    7.9001    4.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6145    4.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3290    4.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0435    4.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7579    4.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4724    4.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1869    4.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9014    4.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6158    4.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3303    4.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2451    5.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8326    6.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0448    4.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9437    4.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0168    6.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7592    4.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1554    4.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4121    5.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4737    4.8236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6441    5.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253992

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCN1CCCCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3

> <INCHI_KEY>
AXTGDCSMTYGJND-UHFFFAOYSA-N

> <FORMULA>
C18H35NO

> <MOLECULAR_WEIGHT>
281.484

> <EXACT_MASS>
281.271864751

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
37.309831726445594

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-dodecylazepan-2-one

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
5.413652432

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8856997783853683

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
87.03819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
laurocapram

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253992
     RDKit          3D
Laurocapram
 55 55  0  0  0  0  0  0  0  0999 V2000
    6.9357   -1.2457    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -0.0691    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2089   -0.4679    1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852   -1.4384    1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831   -0.8501    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    0.3935    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    0.8593   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797    2.1121   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    2.5826   -1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296    1.5556   -2.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793    1.1845   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996    0.1531   -1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6337   -0.2649   -0.8929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501   -1.3987   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -1.0453    1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3362   -1.4302    1.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1923   -1.1920    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1235    0.2407   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8445    0.4747   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8219    1.4558   -1.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6958   -0.8178   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996   -1.7616    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2624   -1.9485   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6991    0.4865   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9271    0.6107    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7753    0.4161    2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7645   -1.0126    2.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741   -1.7503    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871   -2.3447    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812   -1.5822   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -0.5346   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163    0.1916    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350    1.2186    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    1.0610   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626    0.0695   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905    1.9486    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817    2.9065   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    3.5452   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012    2.7953   -2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    1.9957   -3.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000    0.6637   -2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113    0.8423   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900    2.1081   -1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428   -0.6938   -2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112    0.5904   -2.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668   -1.6231    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8793   -2.2775   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274    0.0665    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3116   -1.5365    2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639   -2.5279    1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7503   -0.8454    2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2471   -1.3738    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8920   -1.8392   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9408    0.3638   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2405    0.9799    0.6188 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  2  0
 19 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      14.747   9.004   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.080   8.234   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.414   9.004   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.748   8.234   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.081   9.004   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.415   8.234   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.749   9.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.083   8.234   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.416   9.004   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.750   8.234   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.058  10.024   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.288  11.358   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.084   9.004   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.495   8.590   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.765  11.587   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.417   8.234   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.023   8.136   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.636  10.540   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      30.751   9.004   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      29.202  11.102   0.000  0.00  0.00           O+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   13                                                       
CONECT   11   12   14                                                       
CONECT   12   11   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   19                                                       
CONECT   18   15   19   20                                                  
CONECT   19   16   17   18                                                  
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0253992
HETATM    1  C1  UNL     1       6.936  -1.246   0.091  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.174  -0.069   0.659  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.209  -0.468   1.725  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.185  -1.438   1.193  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.383  -0.850   0.057  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.628   0.393   0.479  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.874   0.859  -0.776  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.080   2.112  -0.455  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.336   2.583  -1.679  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.630   1.556  -2.197  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.679   1.185  -1.179  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.600   0.153  -1.784  1.00  0.00           C  
HETATM   13  N1  UNL     1      -3.634  -0.265  -0.893  1.00  0.00           N  
HETATM   14  C13 UNL     1      -3.350  -1.399  -0.037  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.905  -1.045   1.339  1.00  0.00           C  
HETATM   16  C15 UNL     1      -5.336  -1.430   1.505  1.00  0.00           C  
HETATM   17  C16 UNL     1      -6.192  -1.192   0.306  1.00  0.00           C  
HETATM   18  C17 UNL     1      -6.123   0.241  -0.177  1.00  0.00           C  
HETATM   19  C18 UNL     1      -4.844   0.475  -0.933  1.00  0.00           C  
HETATM   20  O1  UNL     1      -4.822   1.456  -1.714  1.00  0.00           O  
HETATM   21  H1  UNL     1       7.696  -0.818  -0.606  1.00  0.00           H  
HETATM   22  H2  UNL     1       7.500  -1.762   0.898  1.00  0.00           H  
HETATM   23  H3  UNL     1       6.262  -1.949  -0.441  1.00  0.00           H  
HETATM   24  H4  UNL     1       5.699   0.486  -0.151  1.00  0.00           H  
HETATM   25  H5  UNL     1       6.927   0.611   1.129  1.00  0.00           H  
HETATM   26  H6  UNL     1       4.775   0.416   2.188  1.00  0.00           H  
HETATM   27  H7  UNL     1       5.765  -1.013   2.533  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.474  -1.750   1.981  1.00  0.00           H  
HETATM   29  H9  UNL     1       4.687  -2.345   0.796  1.00  0.00           H  
HETATM   30  H10 UNL     1       2.681  -1.582  -0.368  1.00  0.00           H  
HETATM   31  H11 UNL     1       4.051  -0.535  -0.785  1.00  0.00           H  
HETATM   32  H12 UNL     1       1.916   0.192   1.307  1.00  0.00           H  
HETATM   33  H13 UNL     1       3.335   1.219   0.714  1.00  0.00           H  
HETATM   34  H14 UNL     1       2.663   1.061  -1.528  1.00  0.00           H  
HETATM   35  H15 UNL     1       1.163   0.069  -1.067  1.00  0.00           H  
HETATM   36  H16 UNL     1       0.390   1.949   0.393  1.00  0.00           H  
HETATM   37  H17 UNL     1       1.782   2.906  -0.138  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.174   3.545  -1.427  1.00  0.00           H  
HETATM   39  H19 UNL     1       1.101   2.795  -2.453  1.00  0.00           H  
HETATM   40  H20 UNL     1      -1.108   1.996  -3.117  1.00  0.00           H  
HETATM   41  H21 UNL     1      -0.100   0.664  -2.541  1.00  0.00           H  
HETATM   42  H22 UNL     1      -1.211   0.842  -0.240  1.00  0.00           H  
HETATM   43  H23 UNL     1      -2.290   2.108  -1.009  1.00  0.00           H  
HETATM   44  H24 UNL     1      -1.943  -0.694  -2.120  1.00  0.00           H  
HETATM   45  H25 UNL     1      -3.011   0.590  -2.715  1.00  0.00           H  
HETATM   46  H26 UNL     1      -2.267  -1.623   0.013  1.00  0.00           H  
HETATM   47  H27 UNL     1      -3.879  -2.278  -0.453  1.00  0.00           H  
HETATM   48  H28 UNL     1      -3.827   0.066   1.496  1.00  0.00           H  
HETATM   49  H29 UNL     1      -3.312  -1.537   2.150  1.00  0.00           H  
HETATM   50  H30 UNL     1      -5.364  -2.528   1.719  1.00  0.00           H  
HETATM   51  H31 UNL     1      -5.750  -0.845   2.353  1.00  0.00           H  
HETATM   52  H32 UNL     1      -7.247  -1.374   0.600  1.00  0.00           H  
HETATM   53  H33 UNL     1      -5.892  -1.839  -0.553  1.00  0.00           H  
HETATM   54  H34 UNL     1      -6.941   0.364  -0.938  1.00  0.00           H  
HETATM   55  H35 UNL     1      -6.241   0.980   0.619  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   19
CONECT   14   15   46   47
CONECT   15   16   48   49
CONECT   16   17   50   51
CONECT   17   18   52   53
CONECT   18   19   54   55
CONECT   19   20   20
END

HMDB0253992
     RDKit          3D
Laurocapram
 55 55  0  0  0  0  0  0  0  0999 V2000
    6.9357   -1.2457    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745   -0.0691    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2089   -0.4679    1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852   -1.4384    1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3831   -0.8501    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    0.3935    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    0.8593   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0797    2.1121   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    2.5826   -1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296    1.5556   -2.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793    1.1845   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996    0.1531   -1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6337   -0.2649   -0.8929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501   -1.3987   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -1.0453    1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3362   -1.4302    1.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1923   -1.1920    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1235    0.2407   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8445    0.4747   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8219    1.4558   -1.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6958   -0.8178   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996   -1.7616    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2624   -1.9485   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6991    0.4865   -0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9271    0.6107    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7753    0.4161    2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7645   -1.0126    2.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741   -1.7503    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871   -2.3447    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812   -1.5822   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -0.5346   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163    0.1916    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350    1.2186    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    1.0610   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626    0.0695   -1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905    1.9486    0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817    2.9065   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    3.5452   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012    2.7953   -2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    1.9957   -3.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1000    0.6637   -2.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113    0.8423   -0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900    2.1081   -1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428   -0.6938   -2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112    0.5904   -2.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668   -1.6231    0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8793   -2.2775   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274    0.0665    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3116   -1.5365    2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639   -2.5279    1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7503   -0.8454    2.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2471   -1.3738    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8920   -1.8392   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9408    0.3638   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2405    0.9799    0.6188 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  2  0
 19 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-dodecylhexahydro-2H-Azepin-2-one	MeSH
Azone	MeSH
1-Dodecylazacycloheptan-2-one	MeSH

Chemical Formula

C₁₈H₃₅NO

Average Molecular Weight

281.484

Monoisotopic Molecular Weight

281.271864751

IUPAC Name

1-dodecylazepan-2-one

Traditional Name

laurocapram

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCN1CCCCCC1=O

InChI Identifier

InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3

InChI Key

AXTGDCSMTYGJND-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as caprolactams. These are cyclic amides of caproic acid. Caproic acid is the carboxylic acid derived from hexane with the general formula C5H11COOH.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Caprolactams

Direct Parent

Caprolactams

Alternative Parents

Substituents

Caprolactam
Azepane
Tertiary carboxylic acid amide
Carboxamide group
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	5.32	ALOGPS
logP	5.41	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	-0.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	87.04 m³·mol⁻¹	ChemAxon
Polarizability	37.31 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	175.739	30932474
DeepCCS	[M-H]-	171.719	30932474
DeepCCS	[M-2H]-	209.057	30932474
DeepCCS	[M+Na]+	184.86	30932474
AllCCS	[M+H]+	176.5	32859911
AllCCS	[M+H-H2O]+	173.5	32859911
AllCCS	[M+NH4]+	179.3	32859911
AllCCS	[M+Na]+	180.1	32859911
AllCCS	[M-H]-	180.5	32859911
AllCCS	[M+Na-2H]-	181.2	32859911
AllCCS	[M+HCOO]-	182.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Laurocapram	CCCCCCCCCCCCN1CCCCCC1=O	3326.5	Standard polar	33892256
Laurocapram	CCCCCCCCCCCCN1CCCCCC1=O	2232.5	Standard non polar	33892256
Laurocapram	CCCCCCCCCCCCN1CCCCCC1=O	2308.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Laurocapram GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pki-6930000000-02e5d5a257a329734bdf	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Laurocapram 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Laurocapram 90V, Positive-QTOF	splash10-0690-9100000000-d6a2fc7554a9a810501e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Laurocapram 60V, Positive-QTOF	splash10-03di-9610000000-e2dcdb680a7c14e75936	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Laurocapram 45V, Positive-QTOF	splash10-01q9-2490000000-a3fb8c1a29cb8c94c637	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Laurocapram 30V, Positive-QTOF	splash10-001i-0090000000-a067932ca044aff12d5a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Laurocapram 15V, Positive-QTOF	splash10-001i-0090000000-5806e5cb4dfe7a79164c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Laurocapram 90V, Positive-QTOF	splash10-0690-9100000000-a90ac17b907cbcb0b2db	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Laurocapram 75V, Positive-QTOF	splash10-092a-9200000000-1868eb4e1f0ab23af296	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laurocapram 10V, Positive-QTOF	splash10-001i-0290000000-6d27987ff698dc2bb527	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laurocapram 20V, Positive-QTOF	splash10-00o0-5940000000-9601494c51b16828530e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laurocapram 40V, Positive-QTOF	splash10-0a4l-9500000000-6907235d204bf5bc6f7b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laurocapram 10V, Negative-QTOF	splash10-001i-0090000000-87527258a13d152585ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laurocapram 20V, Negative-QTOF	splash10-001i-0490000000-301ae292fb6ebd2fac86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laurocapram 40V, Negative-QTOF	splash10-00e9-9130000000-c5c47ed3dbc3b070462c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laurocapram 10V, Positive-QTOF	splash10-001i-0090000000-a46c848691609b45e3b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laurocapram 20V, Positive-QTOF	splash10-001i-6690000000-04f169f1d019c8845ea1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laurocapram 40V, Positive-QTOF	splash10-052f-9300000000-027aa21e134a1abe796a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laurocapram 10V, Negative-QTOF	splash10-001i-0090000000-7ab213c3091ac38bdcb8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laurocapram 20V, Negative-QTOF	splash10-001i-0190000000-4d90279538a14342a6ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Laurocapram 40V, Negative-QTOF	splash10-03e9-2910000000-f1b9c44197b1e46ce447	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

39176

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1688071

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 Laurocapram (HMDB0253992)

MOL for HMDB0253992 (Laurocapram)

3D MOL for HMDB0253992 (Laurocapram)

3D SDF for HMDB0253992 (Laurocapram)

3D-SDF for HMDB0253992 (Laurocapram)

PDB for HMDB0253992 (Laurocapram)

3D PDB for HMDB0253992 (Laurocapram)

SMILES for HMDB0253992 (Laurocapram)

INCHI for HMDB0253992 (Laurocapram)

Structure for HMDB0253992 (Laurocapram)

3D Structure for HMDB0253992 (Laurocapram)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra