Showing Compound Sylpin (FDB016254)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:20 UTC

Update date

2018-05-29 01:25:23 UTC

Primary ID

FDB016254

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Sylpin

Description

Sylpin belongs to the class of organic compounds known as 3-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone. Thus, sylpin is considered to be a flavonoid. Based on a literature review very few articles have been published on Sylpin.

CAS Number

65501-41-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.046 g/L	ALOGPS
logP	3.27	ALOGPS
logP	3.09	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.38	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	84.67 m³·mol⁻¹	ChemAxon
Polarizability	31.51 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C17H14O6

IUPAC name

5,6-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-8-methyl-4H-chromen-4-one

InChI Identifier

InChI=1S/C17H14O6/c1-8-7-11(19)13(20)12-14(21)17(22-2)16(23-15(8)12)9-3-5-10(18)6-4-9/h3-7,18-20H,1-2H3

InChI Key

BUWDKAOCACVEON-UHFFFAOYSA-N

Isomeric SMILES

COC1=C(OC2=C(C(O)=C(O)C=C2C)C1=O)C1=CC=C(O)C=C1

Average Molecular Weight

314.2895

Monoisotopic Molecular Weight

314.07903818

Classification

Description

Belongs to the class of organic compounds known as 3-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

3-O-methylated flavonoids

Alternative Parents

Substituents

3-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
6-hydroxyflavonoid
Flavone
Hydroxyflavonoid
3-methoxychromone
Chromone
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111616 )

Ontology

Food

Biological:

Plant

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 64.97%; H 4.49%; O 30.54%	DFC
Melting Point	Mp 301-303°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Sylpin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0f81-0491000000-145068cee867ee07cf69	Spectrum
Predicted GC-MS	Sylpin, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-06fu-1440950000-c1c2f92416a69b5954a3	Spectrum
Predicted GC-MS	Sylpin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sylpin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0029000000-13e538bead2f4cfdd36a	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-1079000000-62b45a8fa3bf38264920	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-7960000000-a93e073d8a2e30a68088	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-1226f4a71183f3d64d8d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1249000000-2810a453f2428a65042e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dl-4930000000-06f6c358689a1cda4d9b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-e053e3cf4873f577eb25	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0419000000-91fe3d186aba24f5b9cd	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066u-2921000000-703b3e57133777008c11	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0009000000-2ba875095a8aafa31ef7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0009000000-be71b0016972c6450e38	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-1912000000-e06267278dcb1a6cbb2d	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

24844380

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

44258710

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37243

CRC / DFC (Dictionary of Food Compounds) ID

KPN85-U:KPN86-V

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00004888

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

No data available in table

Showing 0 to 0 of 0 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Sylpin (FDB016254)

Structure for FDB016254 (Sylpin)