Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 02:36:06 UTC
Update Date2021-09-26 22:59:22 UTC
HMDB IDHMDB0248857
Secondary Accession NumbersNone
Metabolite Identification
Common NameBamethan
DescriptionBamethan, also known as vasolat or butyl-sympatol, belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. Based on a literature review very few articles have been published on Bamethan. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bamethan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bamethan 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
VasolatKegg
VasculatHMDB
Butyl-sympatolHMDB
ButylnorsynephrinHMDB
BametanHMDB
Emasex aHMDB
Bamethan sulfateHMDB
BamethaneHMDB
N-ButylnorsympathoneHMDB
BupatolHMDB
BamethanMeSH
Chemical FormulaC12H19NO2
Average Molecular Weight209.289
Monoisotopic Molecular Weight209.141578856
IUPAC Name4-[2-(butylamino)-1-hydroxyethyl]phenol
Traditional Namevasculat
CAS Registry NumberNot Available
SMILES
CCCCNCC(O)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C12H19NO2/c1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10/h4-7,12-15H,2-3,8-9H2,1H3
InChI KeyRDUHXGIIUDVSHR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1-hydroxy-2-unsubstituted benzenoids
Direct Parent1-hydroxy-2-unsubstituted benzenoids
Alternative Parents
Substituents
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Monocyclic benzene moiety
  • 1,2-aminoalcohol
  • Secondary alcohol
  • Secondary amine
  • Secondary aliphatic amine
  • Organic oxygen compound
  • Aromatic alcohol
  • Alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Organopnictogen 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
logP1.09ALOGPS
logP1.14ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)9.2ChemAxon
pKa (Strongest Basic)9.96ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area52.49 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity61.12 m³·mol⁻¹ChemAxon
Polarizability24.04 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+150.72730932474
DeepCCS[M-H]-147.09530932474
DeepCCS[M-2H]-184.30730932474
DeepCCS[M+Na]+159.89730932474
AllCCS[M+H]+149.932859911
AllCCS[M+H-H2O]+146.132859911
AllCCS[M+NH4]+153.432859911
AllCCS[M+Na]+154.432859911
AllCCS[M-H]-152.832859911
AllCCS[M+Na-2H]-153.632859911
AllCCS[M+HCOO]-154.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
BamethanCCCCNCC(O)C1=CC=C(O)C=C13003.1Standard polar33892256
BamethanCCCCNCC(O)C1=CC=C(O)C=C11787.0Standard non polar33892256
BamethanCCCCNCC(O)C1=CC=C(O)C=C11935.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Bamethan,3TMS,isomer #1CCCCN(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C1997.1Semi standard non polar33892256
Bamethan,3TMS,isomer #1CCCCN(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C2004.1Standard non polar33892256
Bamethan,3TMS,isomer #1CCCCN(CC(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C2117.7Standard polar33892256
Bamethan,3TBDMS,isomer #1CCCCN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C2736.0Semi standard non polar33892256
Bamethan,3TBDMS,isomer #1CCCCN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C2587.3Standard non polar33892256
Bamethan,3TBDMS,isomer #1CCCCN(CC(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C2464.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Bamethan GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-7900000000-6e5db07d9566a2e3cda22021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bamethan GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bamethan GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bamethan GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bamethan GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bamethan GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bamethan GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bamethan GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bamethan GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bamethan GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bamethan GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bamethan GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bamethan GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bamethan GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bamethan 10V, Positive-QTOFsplash10-01ox-2950000000-90a6d5b9ebe0bd872c082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bamethan 20V, Positive-QTOFsplash10-0a4l-6910000000-974529e6848e140421a62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bamethan 40V, Positive-QTOFsplash10-0a4i-9200000000-db6a02909ae40bd4170a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bamethan 10V, Negative-QTOFsplash10-0a4i-1390000000-abcf5126689b7df14d592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bamethan 20V, Negative-QTOFsplash10-05fu-9840000000-3dae07f7398ad40667002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bamethan 40V, Negative-QTOFsplash10-00dl-9300000000-974aef736bb6150563732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bamethan 10V, Positive-QTOFsplash10-03di-1490000000-91d4aebe916c2ab686732021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bamethan 20V, Positive-QTOFsplash10-006w-9700000000-48052c63687d1a138afb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bamethan 40V, Positive-QTOFsplash10-00xs-9500000000-5b39d4ccc60614ac98942021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bamethan 10V, Negative-QTOFsplash10-0a4i-0090000000-5256476f4ec397c74e832021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bamethan 20V, Negative-QTOFsplash10-0a4l-9870000000-8bcf06891c4adc0c99dc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bamethan 40V, Negative-QTOFsplash10-015c-3900000000-581d48667c5d7e983e782021-10-12Wishart 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 IDDB13206
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2204
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBamethan
METLIN IDNot Available
PubChem Compound2292
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. 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 ]