ECMDB: N-Acyl-D-mannosamine (ECMDB23858) (M2MDB005455)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References XML

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

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

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

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 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	86.85 m³·mol⁻¹	ChemAxon
Polarizability	33.35 Å³	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

N-Acyl-D-mannosamine (ECMDB23858) (M2MDB005455)

Structure for #<Compound:0xab5a435c>