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Record Information
Version	2.0
Creation Date	2015-06-08 15:05:35 -0600
Update Date	2015-07-23 12:07:27 -0600
Secondary Accession Numbers	ECMDB23858
Identification
Name:	N-Acyl-D-mannosamine
Description
Structure	MOLSDF3D-SDFPDBSMILESInChI View 3D Structure × Structure for #<Compound:0xada7e830> Close
Synonyms:	4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3,4-dihydroxyphenyl)-3-(sulfooxy) 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3,4-dihydroxyphenyl)-3-(sulphooxy) Quercetin 3-(hydrogen sulfate) Quercetin 3-(hydrogen sulfuric acid) Quercetin 3-(hydrogen sulphate) Quercetin 3-(hydrogen sulphuric acid) Quercetin 3-monosulfate Quercetin 3-monosulfuric acid Quercetin 3-monosulphate Quercetin 3-monosulphuric acid Quercetin 3-O-sulfate Quercetin 3-O-sulfuric acid Quercetin 3-O-sulphate Quercetin 3-O-sulphuric acid Quercetin 3-sulfate Quercetin 3-sulfuric acid Quercetin 3-sulphate Quercetin 3-sulphuric acid
Chemical Formula:	C15H10O10S
Weight:	Average: 382.299 Monoisotopic: 381.99946723
InChI Key:	DNAYVNOVGHZZLH-UHFFFAOYSA-N
InChI:	InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)
CAS number:	Not Available
IUPAC Name:	[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxidanesulfonic acid
Traditional IUPAC Name:	quercetin 3-sulfate
SMILES:	OC1=CC(O)=C2C(=O)C(OS(O)(=O)=O)=C(OC2=C1)C1=CC=C(O)C(O)=C1
Chemical Taxonomy
Description	belongs to the class of organic compounds known as 3-sulfated flavonoids. These are flavonoids that are sulfated at the 3-ring position of the flavonoid skeleton.
Kingdom	Organic compounds
Super Class	Phenylpropanoids and polyketides
Class	Flavonoids
Sub Class	Sulfated flavonoids
Direct Parent	3-sulfated flavonoids
Alternative Parents	3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Flavones Chromones Arylsulfates Catechols 1-hydroxy-2-unsubstituted benzenoids Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids Benzene and substituted derivatives Sulfuric acid monoesters Heteroaromatic compounds Vinylogous acids Oxacyclic compounds Hydrocarbon derivatives Organooxygen compounds Organic oxides
Substituents	3-sulfated flavonoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Flavone Hydroxyflavonoid Chromone Arylsulfate Benzopyran 1-benzopyran Catechol 1-hydroxy-4-unsubstituted benzenoid 1-hydroxy-2-unsubstituted benzenoid Phenol Pyranone Monocyclic benzene moiety Benzenoid Sulfuric acid ester Sulfate-ester Sulfuric acid monoester Pyran Vinylogous acid Organic sulfuric acid or derivatives Heteroaromatic compound Organoheterocyclic compound Oxacycle Organic oxide Hydrocarbon derivative Organooxygen compound Organic oxygen compound Aromatic heteropolycyclic compound
Molecular Framework	Aromatic heteropolycyclic compounds
External Descriptors	quercetin sulfate (CHEBI:17730 ) tetrahydroxyflavone (CHEBI:17730 ) flavonols (C00616 ) Flavones and Flavonols (C00616 ) Flavones and Flavonols (LMPK12112304 )
Physical Properties
State:	Not Available
Charge:	-2
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 0.6 g/L ALOGPS logP 0.87 ALOGPS logP 1.68 ChemAxon logS -2.8 ALOGPS pKa (Strongest Acidic) -2.5 ChemAxon pKa (Strongest Basic) -5.5 ChemAxon Physiological Charge -2 ChemAxon Hydrogen Acceptor Count 9 ChemAxon Hydrogen Donor Count 5 ChemAxon Polar Surface Area 170.82 Ų ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 86.85 m³·mol⁻¹ ChemAxon Polarizability 33.35 ų ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:	Adenosine triphosphate + N-Acyl-D-mannosamine <> ADP + N-Acyl-D-mannosamine 6-phosphate
SMPDB Pathways:	Not Available
KEGG Pathways:	Amino sugar and nucleotide sugar metabolism ec00520 Metabolic pathways eco01100
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-001i-0009000000-2e5b5ea8e68299fd8280 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0il0-0029000000-c03aad348a80f4e0bdef View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0zg0-6922000000-01a1dd4bfa5564221e46 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-001i-0009000000-1c6adfee29c80aae0e53 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0ue9-0129000000-abd724bb9b6a2acc33f3 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-053r-3592000000-4a1905cc184ec2eaa2bf View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-001i-0009000000-98320117bfe17b2bf88b View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-001i-0009000000-4a6506ffb7af27a49cc9 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0udi-1914000000-bcae60988c350c8d34e6 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-001i-0009000000-86e794a4953c07d14aa8 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-001i-0309000000-191067720c7ee78cdebe View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0f89-1913000000-fd8297f0d34ce1f72c92 View in MoNA 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 17730 HMDB ID HMDB0303771 Pubchem Compound ID 5280362 Kegg ID C00625 ChemSpider ID 4444061 Wikipedia ID Quercetin_3-O-sulfate BioCyc ID Not Available