Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-08-01 02:17:21 UTC
Update Date2022-03-07 03:18:00 UTC
HMDB IDHMDB0094685
Secondary Accession Numbers
  • HMDB94685
Metabolite Identification
Common NameHexadecyl Benzoic acid
DescriptionHexadecyl Benzoic acid is classified as a member of the benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Hexadecyl Benzoic acid is considered to be practically insoluble (in water) and basic. (ChemoSummarizer)
Structure
Data?1563871217
Synonyms
ValueSource
Hexadecyl benzoic acidGenerator
Hexadecyl benzoateGenerator
Chemical FormulaC23H38O2
Average Molecular Weight346.555
Monoisotopic Molecular Weight346.287180464
IUPAC Namehexadecyl benzoate
Traditional Namehexadecyl benzoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-23(24)22-19-16-15-17-20-22/h15-17,19-20H,2-14,18,21H2,1H3
InChI KeyRAMRROOXFMYSNA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Benzoyl
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP8.93ALOGPS
logP8.64ChemAxon
logS-7.3ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity107.17 m³·mol⁻¹ChemAxon
Polarizability45.99 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+189.73231661259
DarkChem[M-H]-189.24231661259
DeepCCS[M+H]+193.16430932474
DeepCCS[M-H]-190.61430932474
DeepCCS[M-2H]-223.81730932474
DeepCCS[M+Na]+199.63930932474
AllCCS[M+H]+193.932859911
AllCCS[M+H-H2O]+191.432859911
AllCCS[M+NH4]+196.232859911
AllCCS[M+Na]+196.932859911
AllCCS[M-H]-192.632859911
AllCCS[M+Na-2H]-194.332859911
AllCCS[M+HCOO]-196.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hexadecyl Benzoic acidCCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C13269.6Standard polar33892256
Hexadecyl Benzoic acidCCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C12573.5Standard non polar33892256
Hexadecyl Benzoic acidCCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C12686.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hexadecyl Benzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-2910000000-f636029d7d58f33e9ef32017-09-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexadecyl Benzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecyl Benzoic acid 10V, Negative-QTOFsplash10-0002-0119000000-3106218a42fae4fc695a2017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecyl Benzoic acid 20V, Negative-QTOFsplash10-00fr-5913000000-7776e480a2887757031d2017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecyl Benzoic acid 40V, Negative-QTOFsplash10-00b9-9410000000-79ff21ac6c807a5200142017-09-14Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecyl Benzoic acid 10V, Negative-QTOFsplash10-0002-2309000000-ef1472720e8a0e431cd42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecyl Benzoic acid 20V, Negative-QTOFsplash10-00b9-9500000000-65f4efd8332b32e7db772021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecyl Benzoic acid 40V, Negative-QTOFsplash10-004i-9000000000-db1f9dc80df28a8461eb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecyl Benzoic acid 10V, Positive-QTOFsplash10-0002-0439000000-e2a3b02e53975aa74e552017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecyl Benzoic acid 20V, Positive-QTOFsplash10-0a6r-3941000000-8e274b49acc88dbbf6992017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecyl Benzoic acid 40V, Positive-QTOFsplash10-0a4i-5900000000-db24a96c95bf55f3a41e2017-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecyl Benzoic acid 10V, Positive-QTOFsplash10-052b-0619000000-9b1809008efd605421282021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecyl Benzoic acid 20V, Positive-QTOFsplash10-0a4i-4912000000-89177efa02d28d8fe4a92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexadecyl Benzoic acid 40V, Positive-QTOFsplash10-0a6u-9400000000-66a62228142ad145fd232021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAutism details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) non progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) progressor details
Associated Disorders and Diseases
Disease References
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11551966
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available