Showing metabocard for LS tetrasaccharide d (BMDB0006608)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:24:08 UTC
Update Date2020-04-22 15:18:05 UTC
BMDB IDBMDB0006608
Secondary Accession Numbers
  • BMDB06608
Metabolite Identification
Common NameLS tetrasaccharide d
DescriptionLS tetrasaccharide d is a moderately basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2S,4S,5R,6R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylateGenerator
Chemical FormulaC37H62N2O29
Average Molecular Weight998.888
Monoisotopic Molecular Weight998.343823984
IUPAC Name(2S,4S,5R,6R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Traditional NameSLNnT
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(CO)[C@@]([H])(O)[C@]1([H])O[C@@](C[C@]([H])(O)[C@@]1([H])N=C(C)O)(O[C@]1([H])[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(O[C@@]3([H])[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(O[C@]([H])([C@]([H])(O)CO)[C@]([H])(O)[C@@]([H])(O)C=O)[C@]3([H])O)[C@]([H])(N=C(C)O)[C@@]2([H])O)[C@]1([H])O)C(O)=O
InChI Identifier
InChI=1S/C37H62N2O29/c1-10(46)38-19-12(48)3-37(36(59)60,67-30(19)22(53)14(50)5-41)68-32-24(55)17(8-44)62-35(27(32)58)65-29-18(9-45)63-33(20(25(29)56)39-11(2)47)66-31-23(54)16(7-43)61-34(26(31)57)64-28(15(51)6-42)21(52)13(49)4-40/h4,12-35,41-45,48-58H,3,5-9H2,1-2H3,(H,38,46)(H,39,47)(H,59,60)/t12-,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25+,26+,27+,28+,29+,30+,31-,32+,33-,34-,35-,37-/m0/s1
InChI KeyILRKELAUAFUGGJ-QMXYSEOOSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-3ALOGPS
logP-10ChemAxon
logS-0.8ALOGPS
pKa (Strongest Acidic)2.88ChemAxon
pKa (Strongest Basic)1.97ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count31ChemAxon
Hydrogen Donor Count19ChemAxon
Polar Surface Area517.07 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity207 m³·mol⁻¹ChemAxon
Polarizability94.11 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, Positivesplash10-001i-0400042109-e3d0a594408c73b7fb85View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-3402059200-b3e9bd7e7fd2d2d9fc33View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08gi-7911143101-4b94566f159f68642c3fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01tc-2205230009-c1583cdd914b629de847View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a70-9345110306-62a2f0605c6fbdcff752View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-8935210000-8c2db68892a013705cedView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 ReferenceChen, Xi; Kowal, Przemyslaw; Wang, Peng George. Large-scale enzymatic synthesis of oligosaccharides. Current Opinion in Drug Discovery & Development (2000), 3(6), 756-763.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available