Showing Compound Moracin P (FDB020038)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:45 UTC

Update date

2019-11-26 03:18:22 UTC

Primary ID

FDB020038

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Moracin P

Description

Moracin P belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Moracin P has been detected, but not quantified in, fruits and mulberries (Morus). This could make moracin p a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Moracin P.

CAS Number

102841-46-3

Structure

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

Synonyms

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Synonym	Source
(-)-Moracin P	HMDB
5-(6,7-dihydro-6-Hydroxy-7,7-dimethyl-5H-furo[3,2-g][1]benzopyran-2-yl)-1,3-benzenediol, 9ci	HMDB
5-(6,7-Dihydro-6-hydroxy-7,7-dimethyl-5H-furo[3,2-g][1]benzopyran-2-yl)-1,3-benzenediol, 9CI	db_source
Moracin p	MeSH

Showing 1 to 4 of 4 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	3.5	ALOGPS
logP	3.04	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.82	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	88.67 m³·mol⁻¹	ChemAxon
Polarizability	35.71 Å³	ChemAxon
Number of Rings	4	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

C19H18O5

IUPAC name

5-{11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraen-5-yl}benzene-1,3-diol

InChI Identifier

InChI=1S/C19H18O5/c1-19(2)18(22)7-11-3-10-6-15(23-16(10)9-17(11)24-19)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3

InChI Key

QFUCSEIKNTUPPA-UHFFFAOYSA-N

Isomeric SMILES

CC1(C)OC2=C(CC1O)C=C1C=C(OC1=C2)C1=CC(O)=CC(O)=C1

Average Molecular Weight

326.3432

Monoisotopic Molecular Weight

326.115423686

Classification

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
2-phenylbenzofuran
Phenylbenzofuran
2,2-dimethyl-1-benzopyran
Chromane
Benzopyran
1-benzopyran
Benzofuran
Resorcinol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Furan
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

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 69.93%; H 5.56%; O 24.51%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Moracin P, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-0194000000-f280dcf5cf149d3a63e8	Spectrum
Predicted GC-MS	Moracin P, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-4020690000-1b0055d4d578b57ac590	Spectrum
Predicted GC-MS	Moracin P, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Moracin P, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0r03-0197000000-865c92324442e6f95288	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , positive	splash10-0r03-0197000000-865c92324442e6f95288	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-0049000000-c9bdff25f9ad82c8f059	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0091000000-0eee2fcaee96474d7bd0	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-015i-5290000000-fe0859239e96b6979287	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-89c3fed4746fc3673999	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fi0-7069000000-39be0acb11f935b966eb	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pcc-2090000000-2e48f564c0583da72caf	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0009000000-efaf5faee85b592bf780	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-0059000000-c5937d21f8e2a8c4ff5f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052o-0091000000-37b44b851aa5f5b40848	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-eb4115fb4604aff3db3b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-0089000000-c89ae93f6774b4913656	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-1191000000-33867cb777bf372fe4f4	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

23267518

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

14539884

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40315

CRC / DFC (Dictionary of Food Compounds) ID

MJT23-K:MJT23-K

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00036158

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

Mulberry	Expected but not quantified	Not Available	KNAPSACK

Showing 1 to 1 of 1 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

— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.

Showing Compound Moracin P (FDB020038)

Structure for FDB020038 (Moracin P)