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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 12:36:45 UTC
Update Date2021-09-24 12:36:45 UTC
HMDB IDHMDB0304813
Secondary Accession NumbersNone
Metabolite Identification
Common NameXestoaminol C
Description1-deoxytetradecasphinganine, also known as xestoaminol C or (2S, 3R)-2-amino-3-tetradecanol, belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. 1-deoxytetradecasphinganine is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 1-deoxytetradecasphinganine.
Structure
Thumb
Synonyms
ValueSource
Xestoaminol CChEBI
(2S, 3R)-2-Amino-3-tetradecanolMeSH
(2S3R)-Xestoaminol CChEMBL
Chemical FormulaC14H31NO
Average Molecular Weight229.408
Monoisotopic Molecular Weight229.240564622
IUPAC Name(2S,3R)-2-aminotetradecan-3-ol
Traditional Namexestoaminol C
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(N)[C@]([H])(O)CCCCCCCCCCC
InChI Identifier
InChI=1S/C14H31NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h13-14,16H,3-12,15H2,1-2H3/t13-,14+/m0/s1
InChI KeyWMUMHAZHWIUBPN-UONOGXRCSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct Parent1,2-aminoalcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • 1,2-aminoalcohol
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Primary aliphatic amine
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP4.59ALOGPS
logP4.04ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)14.62ChemAxon
pKa (Strongest Basic)9.83ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area46.25 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity70.98 m³·mol⁻¹ChemAxon
Polarizability31.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+165.76432859911
AllCCS[M+H-H2O]+162.37832859911
AllCCS[M+Na]+169.81232859911
AllCCS[M+NH4]+168.90832859911
AllCCS[M-H]-163.27732859911
AllCCS[M+Na-2H]-164.41632859911
AllCCS[M+HCOO]-165.79432859911
DeepCCS[M+H]+158.79330932474
DeepCCS[M-H]-156.39830932474
DeepCCS[M-2H]-189.51630932474
DeepCCS[M+Na]+164.70630932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Xestoaminol C,2TMS,isomer #1CCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](C)N[Si](C)(C)C1981.8Semi standard non polar33892256
Xestoaminol C,2TMS,isomer #1CCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](C)N[Si](C)(C)C2041.9Standard non polar33892256
Xestoaminol C,2TMS,isomer #1CCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](C)N[Si](C)(C)C1958.9Standard polar33892256
Xestoaminol C,2TMS,isomer #2CCCCCCCCCCC[C@@H](O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C2101.9Semi standard non polar33892256
Xestoaminol C,2TMS,isomer #2CCCCCCCCCCC[C@@H](O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C2185.0Standard non polar33892256
Xestoaminol C,2TMS,isomer #2CCCCCCCCCCC[C@@H](O)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C2207.4Standard polar33892256
Xestoaminol C,3TMS,isomer #1CCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C2214.4Semi standard non polar33892256
Xestoaminol C,3TMS,isomer #1CCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C2184.5Standard non polar33892256
Xestoaminol C,3TMS,isomer #1CCCCCCCCCCC[C@@H](O[Si](C)(C)C)[C@H](C)N([Si](C)(C)C)[Si](C)(C)C1946.0Standard polar33892256
Xestoaminol C,2TBDMS,isomer #1CCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)N[Si](C)(C)C(C)(C)C2415.3Semi standard non polar33892256
Xestoaminol C,2TBDMS,isomer #1CCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)N[Si](C)(C)C(C)(C)C2419.5Standard non polar33892256
Xestoaminol C,2TBDMS,isomer #1CCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)N[Si](C)(C)C(C)(C)C2248.2Standard polar33892256
Xestoaminol C,2TBDMS,isomer #2CCCCCCCCCCC[C@@H](O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2550.9Semi standard non polar33892256
Xestoaminol C,2TBDMS,isomer #2CCCCCCCCCCC[C@@H](O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2515.9Standard non polar33892256
Xestoaminol C,2TBDMS,isomer #2CCCCCCCCCCC[C@@H](O)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2398.2Standard polar33892256
Xestoaminol C,3TBDMS,isomer #1CCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2843.5Semi standard non polar33892256
Xestoaminol C,3TBDMS,isomer #1CCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2732.6Standard non polar33892256
Xestoaminol C,3TBDMS,isomer #1CCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2319.6Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xestoaminol C 10V, Positive-QTOFsplash10-03e9-0190000000-dda101c9e6b834e447fa2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xestoaminol C 20V, Positive-QTOFsplash10-03dj-4970000000-3e146c05ee6ef08361982019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xestoaminol C 40V, Positive-QTOFsplash10-052f-9300000000-0d209170a6127aff4f7e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xestoaminol C 10V, Negative-QTOFsplash10-004i-0090000000-fd87d95fa7f69ed3b83d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xestoaminol C 20V, Negative-QTOFsplash10-01t9-0490000000-3f022375249a2f3ee9ba2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xestoaminol C 40V, Negative-QTOFsplash10-08gj-6920000000-403331ed9057d75377422019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xestoaminol C 10V, Positive-QTOFsplash10-01q9-3390000000-af65436a316fd31829972021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xestoaminol C 20V, Positive-QTOFsplash10-0h2r-9520000000-3cdbe47806321641dfc02021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xestoaminol C 40V, Positive-QTOFsplash10-0abc-9000000000-bbba9790efab88d784ff2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xestoaminol C 10V, Negative-QTOFsplash10-004i-0090000000-2943a6f4ff209076ccae2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xestoaminol C 20V, Negative-QTOFsplash10-0006-9340000000-391e232f5e5d96918a2f2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xestoaminol C 40V, Negative-QTOFsplash10-0006-9500000000-4e96ecc3bb9ed5a567a02021-10-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB098403
KNApSAcK IDC00053899
Chemspider ID23339950
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14756407
PDB IDNot Available
ChEBI ID73882
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