Showing metabocard for dTDP-4-acetamido-4,6-dideoxy-D-galactose (BMDB0012222)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:34:27 UTC
Update Date2020-04-22 15:49:08 UTC
BMDB IDBMDB0012222
Secondary Accession Numbers
  • BMDB12222
Metabolite Identification
Common NamedTDP-4-acetamido-4,6-dideoxy-D-galactose
DescriptiondTDP-4-acetamido-4,6-dideoxy-D-galactose is a moderately basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-[(2R,4S,5R,6S)-4,5-Dihydroxy-6-{[hydroxy({[hydroxy({[3-hydroxy-5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}-2-methyloxan-3-yl]ethanimidateGenerator
Chemical FormulaC18H29N3O15P2
Average Molecular Weight589.384
Monoisotopic Molecular Weight589.107391242
IUPAC NameN-[(2R,4S,5R)-4,5-dihydroxy-6-{[hydroxy({[hydroxy({[3-hydroxy-5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}-2-methyloxan-3-yl]ethanimidic acid
Traditional NameN-[(2R,4S,5R)-4,5-dihydroxy-6-{[hydroxy([hydroxy([3-hydroxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy)phosphoryl]oxy)phosphoryl]oxy}-2-methyloxan-3-yl]ethanimidic acid
CAS Registry NumberNot Available
SMILES
[H]C1(O)CC([H])(OC1([H])COP(O)(=O)OP(O)(=O)O[C@]1([H])O[C@]([H])(C)C([H])(N=C(C)O)[C@]([H])(O)[C@@]1([H])O)N1C=C(C)C(O)=NC1=O
InChI Identifier
InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10?,11?,12?,13?,14+,15-,17+/m1/s1
InChI KeyYHXQWYBLXUELDA-CAOPITEQSA-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-1.1ALOGPS
logP-2.6ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)1.55ChemAxon
pKa (Strongest Basic)2.31ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area266.93 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity119.7 m³·mol⁻¹ChemAxon
Polarizability51.81 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-004i-0900000000-2fbb6dcf1f95735f2847View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-3911000000-e90bdb1256cc11729c2eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-4900000000-766e9d44bf44bea85513View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06vr-1901250000-990c81240858e6a5ba80View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03fr-6907020000-a24f849a2be9911c2805View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6u-5900000000-2fc87e3bae6b1e10420bView 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 ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available