Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:54:29 UTC
Update Date2021-09-26 23:07:39 UTC
HMDB IDHMDB0253992
Secondary Accession NumbersNone
Metabolite Identification
Common NameLaurocapram
Description1-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
Thumb
Synonyms
ValueSource
1-dodecylhexahydro-2H-Azepin-2-oneMeSH
AzoneMeSH
1-Dodecylazacycloheptan-2-oneMeSH
Chemical FormulaC18H35NO
Average Molecular Weight281.484
Monoisotopic Molecular Weight281.271864751
IUPAC Name1-dodecylazepan-2-one
Traditional Namelaurocapram
CAS Registry NumberNot 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 KeyAXTGDCSMTYGJND-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactams
Sub ClassCaprolactams
Direct ParentCaprolactams
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 FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP5.32ALOGPS
logP5.41ChemAxon
logS-5.7ALOGPS
pKa (Strongest Basic)-0.89ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity87.04 m³·mol⁻¹ChemAxon
Polarizability37.31 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+175.73930932474
DeepCCS[M-H]-171.71930932474
DeepCCS[M-2H]-209.05730932474
DeepCCS[M+Na]+184.8630932474
AllCCS[M+H]+176.532859911
AllCCS[M+H-H2O]+173.532859911
AllCCS[M+NH4]+179.332859911
AllCCS[M+Na]+180.132859911
AllCCS[M-H]-180.532859911
AllCCS[M+Na-2H]-181.232859911
AllCCS[M+HCOO]-182.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
LaurocapramCCCCCCCCCCCCN1CCCCCC1=O3326.5Standard polar33892256
LaurocapramCCCCCCCCCCCCN1CCCCCC1=O2232.5Standard non polar33892256
LaurocapramCCCCCCCCCCCCN1CCCCCC1=O2308.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Laurocapram GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pki-6930000000-02e5d5a257a329734bdf2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Laurocapram GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Laurocapram 90V, Positive-QTOFsplash10-0690-9100000000-d6a2fc7554a9a810501e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Laurocapram 60V, Positive-QTOFsplash10-03di-9610000000-e2dcdb680a7c14e759362021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Laurocapram 45V, Positive-QTOFsplash10-01q9-2490000000-a3fb8c1a29cb8c94c6372021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Laurocapram 30V, Positive-QTOFsplash10-001i-0090000000-a067932ca044aff12d5a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Laurocapram 15V, Positive-QTOFsplash10-001i-0090000000-5806e5cb4dfe7a79164c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Laurocapram 90V, Positive-QTOFsplash10-0690-9100000000-a90ac17b907cbcb0b2db2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Laurocapram 75V, Positive-QTOFsplash10-092a-9200000000-1868eb4e1f0ab23af2962021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Laurocapram 10V, Positive-QTOFsplash10-001i-0290000000-6d27987ff698dc2bb5272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Laurocapram 20V, Positive-QTOFsplash10-00o0-5940000000-9601494c51b16828530e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Laurocapram 40V, Positive-QTOFsplash10-0a4l-9500000000-6907235d204bf5bc6f7b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Laurocapram 10V, Negative-QTOFsplash10-001i-0090000000-87527258a13d152585ed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Laurocapram 20V, Negative-QTOFsplash10-001i-0490000000-301ae292fb6ebd2fac862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Laurocapram 40V, Negative-QTOFsplash10-00e9-9130000000-c5c47ed3dbc3b070462c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Laurocapram 10V, Positive-QTOFsplash10-001i-0090000000-a46c848691609b45e3b72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Laurocapram 20V, Positive-QTOFsplash10-001i-6690000000-04f169f1d019c8845ea12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Laurocapram 40V, Positive-QTOFsplash10-052f-9300000000-027aa21e134a1abe796a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Laurocapram 10V, Negative-QTOFsplash10-001i-0090000000-7ab213c3091ac38bdcb82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Laurocapram 20V, Negative-QTOFsplash10-001i-0190000000-4d90279538a14342a6ab2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Laurocapram 40V, Negative-QTOFsplash10-03e9-2910000000-f1b9c44197b1e46ce4472021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID39176
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1688071
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]