Showing metabocard for Ganglioside GA1 (d18:1/26:0) (BMDB0004908)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:12:33 UTC
Update Date2020-05-11 20:54:06 UTC
BMDB IDBMDB0004908
Secondary Accession Numbers
  • BMDB04908
Metabolite Identification
Common NameGanglioside GA1 (d18:1/26:0)
DescriptionGanglioside GA1 (d18:1/26:0) is a moderately basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-[(2S,3R,4E)-1-{[(2R,3S,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanimidateGenerator
Chemical FormulaC70H130N2O23
Average Molecular Weight1367.801
Monoisotopic Molecular Weight1366.906438454
IUPAC NameN-[(2S,3R,4E)-1-{[(2R,3S,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanimidic acid
Traditional NameN-[(2S,3R,4E)-1-{[(2R,3S,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanimidic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCCCCCCCC)=C(\[H])[C@@]([H])(O)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])O)[C@@]3([H])N=C(C)O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@]1([H])O)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C70H130N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(79)72-48(49(78)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-88-68-62(86)59(83)65(52(44-75)91-68)94-70-63(87)60(84)64(53(45-76)92-70)93-67-55(71-47(3)77)66(57(81)51(43-74)89-67)95-69-61(85)58(82)56(80)50(42-73)90-69/h38,40,48-53,55-70,73-76,78,80-87H,4-37,39,41-46H2,1-3H3,(H,71,77)(H,72,79)/b40-38+/t48-,49+,50+,51+,52+,53+,55+,56-,57-,58-,59+,60+,61+,62-,63+,64-,65+,66+,67-,68+,69-,70-/m0/s1
InChI KeyUJQDXCBGGCVEGL-NCIVAEGWSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Endosome
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.46ALOGPS
logP9.58ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)5.34ChemAxon
pKa (Strongest Basic)2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count25ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area402.01 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity353.58 m³·mol⁻¹ChemAxon
Polarizability159.16 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0075-0419002062-dbc2d941427e87ddef06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01vx-0614006092-e65c02b248b2c07c822eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0h2o-0516102091-5d66ebe66e5092bdefb9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kk-4419002031-ced73fe4b31d6e3df6caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-007a-5519101061-3f3d6221476eb48ee30cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01p9-5352200290-87df394e005add3217ebView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Endosome
  • Membrane
Biospecimen Locations
  • Brain
  • Neuron
  • Placenta
  • Spleen
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BrainExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
NeuronExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
PlacentaExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
SpleenExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available