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Showing Compound N,N-Dimethylsphingosine (FDB029615)

Record Information
Version1.0
Creation date2011-09-21 01:58:29 UTC
Update date2015-07-21 06:59:46 UTC
Primary IDFDB029615
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN,N-Dimethylsphingosine
DescriptionN,N-Dimethylsphingosine, also known as N,N-dimethylsphing-4-enine or DMS CPD, 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. Thus, N,N-dimethylsphingosine is considered to be a sphingoid base. Based on a literature review a significant number of articles have been published on N,N-Dimethylsphingosine.
CAS Number122314-67-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0017 g/LALOGPS
logP5.33ALOGPS
logP5.38ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)14.1ChemAxon
pKa (Strongest Basic)8.91ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area43.7 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity101.96 m³·mol⁻¹ChemAxon
Polarizability43.62 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H41NO2
IUPAC name(2S,3R,4E)-2-(dimethylamino)octadec-4-ene-1,3-diol
InChI IdentifierInChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1
InChI KeyYRXOQXUDKDCXME-YIVRLKKSSA-N
Isomeric SMILESCCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N(C)C
Average Molecular Weight327.545
Monoisotopic Molecular Weight327.313729561
Classification
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
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary alcohol
  • 1,2-aminoalcohol
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN,N-Dimethylsphingosine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-9020000000-44a60bbfeaeb14c92d4dSpectrum
Predicted GC-MSN,N-Dimethylsphingosine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03di-4902100000-e5f014442db4646ecbf5Spectrum
Predicted GC-MSN,N-Dimethylsphingosine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSN,N-Dimethylsphingosine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fr-0029000000-8b457b17522a8b9093422017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-4797000000-6aad05c4f3c3393bda2c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0597-9870000000-4d312f3a5db8cb729d7f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0059000000-ee1466f41e8e4b3c36542017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056s-3093000000-c783f0541e3e964bafd22017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udv-6090000000-4656cc0c84b6d750a2d02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2009000000-ffd3b5b2012cb2b16b892021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ox-6498000000-0079ab7d00f6d062c1002021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4m-9000000000-f5b5cc362f0b102b4e192021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0091000000-c872183b5a65447393c42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2092000000-9da2ba9c4576cde363362021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0076-9350000000-6cd46684fad6f3a50bd42021-09-22View Spectrum
NMRNot Available
ChemSpider ID4445480
ChEMBL IDCHEMBL322333
KEGG Compound IDC13914
Pubchem Compound ID5282309
Pubchem Substance IDNot Available
ChEBI ID607642
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB13645
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference