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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2019-04-04 18:16:49 UTC
Update Date2019-04-09 15:24:08 UTC
HMDB IDHMDB0240362
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-stearoyl-sphingadienine
DescriptionNot Available
Structure
Thumb
Synonyms
ValueSource
Cer(D18:2/18:0)ChEBI
N-Octadecanoyl-(4E,14Z)-sphinga-4,14-dienineChEBI
N-Octadecanoyl-4E,14Z-sphingadienineChEBI
N-Stearoyl-(4E,14Z)-sphinga-4,14-dienineChEBI
N-Stearoyl-(4E,14Z)-sphingadienineChEBI
N-Stearoyl-4E,14Z-sphingadienineChEBI
Chemical FormulaC36H69NO3
Average Molecular Weight563.952
Monoisotopic Molecular Weight563.527745086
IUPAC NameN-[(2S,3R,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]octadecanimidic acid
Traditional NameN-[(2S,3R,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]octadecanimidic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCC)=C(/[H])CCCCCCCCC([H])=C([H])[C@@]([H])(O)[C@]([H])(CO)N=C(O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h8,10,29,31,34-35,38-39H,3-7,9,11-28,30,32-33H2,1-2H3,(H,37,40)/b10-8-,31-29+/t34-,35+/m0/s1
InChI KeyLBBFOWQGVUEADU-PLAFRHTASA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.85ALOGPS
logP12.21ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)6.16ChemAxon
pKa (Strongest Basic)3.08ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area73.05 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity176.62 m³·mol⁻¹ChemAxon
Polarizability75.51 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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 Compound132282053
PDB IDNot Available
ChEBI ID136461
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available