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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:43:19 UTC
Update Date2022-03-07 02:56:29 UTC
HMDB IDHMDB0040180
Secondary Accession Numbers
  • HMDB40180
Metabolite Identification
Common NamePentadecylbenzene
DescriptionPentadecylbenzene belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Pentadecylbenzene has been detected, but not quantified in, mollusks. This could make pentadecylbenzene a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Pentadecylbenzene.
Structure
Data?1563863502
Synonyms
ValueSource
(C10-C16)AlkylbenzeneHMDB
1-Phenyl-pentadecaneHMDB
1-PhenylpentadecaneHMDB
Benzene, mono-C10-16-alkyl derivs.HMDB
Benzene, mono-C1O-16-alkyl derivs.HMDB
N-PentadecylbenzeneHMDB
Nonanedioic acid, didecyl esterHMDB
Pentadecane, 1-phenyl- (8ci)HMDB
Pentadecyl-benzeneHMDB
Chemical FormulaC21H36
Average Molecular Weight288.5105
Monoisotopic Molecular Weight288.281701152
IUPAC Namepentadecylbenzene
Traditional Name1-phenylpentadecane
CAS Registry Number2131-18-2
SMILES
CCCCCCCCCCCCCCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C21H36/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-19-16-14-17-20-21/h14,16-17,19-20H,2-13,15,18H2,1H3
InChI KeyJIRNEODMTPGRGV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point22 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.7e-06 g/LALOGPS
logP9.22ALOGPS
logP8.71ChemAxon
logS-7.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity95.51 m³·mol⁻¹ChemAxon
Polarizability40.33 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]+176.29631661259
DarkChem[M-H]-179.43531661259
DeepCCS[M+H]+177.28930932474
DeepCCS[M-H]-173.76230932474
DeepCCS[M-2H]-210.19230932474
DeepCCS[M+Na]+186.12530932474
AllCCS[M+H]+182.632859911
AllCCS[M+H-H2O]+179.532859911
AllCCS[M+NH4]+185.432859911
AllCCS[M+Na]+186.232859911
AllCCS[M-H]-185.532859911
AllCCS[M+Na-2H]-187.032859911
AllCCS[M+HCOO]-188.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PentadecylbenzeneCCCCCCCCCCCCCCCC1=CC=CC=C12431.1Standard polar33892256
PentadecylbenzeneCCCCCCCCCCCCCCCC1=CC=CC=C12191.7Standard non polar33892256
PentadecylbenzeneCCCCCCCCCCCCCCCC1=CC=CC=C12192.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Pentadecylbenzene CI-B (Non-derivatized)splash10-000i-0091000000-ae91afa0e9a6752ad1f42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentadecylbenzene CI-B (Non-derivatized)splash10-000i-0091000000-ae91afa0e9a6752ad1f42018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentadecylbenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9720000000-312b010f9413e5db021d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentadecylbenzene 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 - Pentadecylbenzene 10V, Positive-QTOFsplash10-000i-0090000000-7a5ebae616b9154452ef2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecylbenzene 20V, Positive-QTOFsplash10-000l-6960000000-5c3adf96a94437dd2cbc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecylbenzene 40V, Positive-QTOFsplash10-0006-9620000000-70e4bc73ec2f0c4b4b222017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecylbenzene 10V, Negative-QTOFsplash10-000i-0090000000-1f08e4617dfe7759577d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecylbenzene 20V, Negative-QTOFsplash10-000i-0090000000-8d1515548aaf72e628d62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecylbenzene 40V, Negative-QTOFsplash10-01vt-3980000000-ab5f572e813d5dc717512017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecylbenzene 10V, Negative-QTOFsplash10-000i-0090000000-132b552b51d5cf36013f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecylbenzene 20V, Negative-QTOFsplash10-000i-0090000000-71f577ddafcc090c115e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecylbenzene 40V, Negative-QTOFsplash10-004u-8790000000-83f39f484930f616938b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecylbenzene 10V, Positive-QTOFsplash10-000i-1090000000-d0e5916618d779bbd5cb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecylbenzene 20V, Positive-QTOFsplash10-052o-9330000000-b9b3d5c36efffd5634d52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecylbenzene 40V, Positive-QTOFsplash10-0006-9000000000-1b62ac84dd8a4d819a362021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019892
KNApSAcK IDC00057245
Chemspider ID15618
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16476
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 References
  1. Stasiuk M, Bartosiewicz D, Gubernator J, Cieslik-Boczula K, Hof M, Kozubek A: A semisynthetic 5-n-alkylresorcinol derivative and its effect upon biomembrane properties. Z Naturforsch C. 2007 Nov-Dec;62(11-12):881-8. [PubMed:18274293 ]
  2. Rodriguez-Lopez V, Aguirre-Crespo F, Salazar L, Estrada-Soto S: Identification of fatty acid esters and hydrocarbon derivatives from Cyrtocarpa procera Kunth by GC-MS. Nat Prod Res. 2006 Jan;20(1):1-7. [PubMed:16286300 ]
  3. Zarnowski R, Suzuki Y, Pietr SJ: Alkyl- and alkenylresorcinols of wheat grains and their chemotaxonomic significance. Z Naturforsch C. 2004 Mar-Apr;59(3-4):190-6. [PubMed:15241924 ]
  4. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .