Showing Compound Melilotocarpan C (FDB011807)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:50 UTC

Update date

2019-11-26 03:05:27 UTC

Primary ID

FDB011807

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Melilotocarpan C

Description

Melilotocarpan C belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Thus, melilotocarpan C is considered to be a flavonoid. Melilotocarpan C has been detected, but not quantified in, herbs and spices and pulses. This could make melilotocarpan C a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Melilotocarpan C.

CAS Number

83013-82-5

Structure

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

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	2.63	ALOGPS
logP	2.19	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	9.19	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.38 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	85.99 m³·mol⁻¹	ChemAxon
Polarizability	33.92 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

C18H18O6

IUPAC name

5,14,15-trimethoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaen-6-ol

InChI Identifier

InChI=1S/C18H18O6/c1-20-12-6-5-10-15-11(8-23-16(10)14(12)19)9-4-7-13(21-2)18(22-3)17(9)24-15/h4-7,11,15,19H,8H2,1-3H3

InChI Key

ITMVICNONDPRSU-UHFFFAOYSA-N

Isomeric SMILES

COC1=C(O)C2=C(C=C1)C1OC3=C(C=CC(OC)=C3OC)C1CO2

Average Molecular Weight

330.3319

Monoisotopic Molecular Weight

330.110338308

Classification

Description

Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Furanoisoflavonoids

Direct Parent

Pterocarpans

Alternative Parents

Substituents

Pterocarpan
Isoflavanol
Isoflavan
Chromane
1-benzopyran
Benzopyran
Coumaran
Benzofuran
Anisole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Pterocarpans (LMPK12070086 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant:

Fabaceae

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 65.45%; H 5.49%; O 29.06%	DFC
Melting Point	Mp 160-162.5°	DFC
Optical Rotation	[a]18D -219 (c, 1.40 in dioxan)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Melilotocarpan C, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0gds-0978000000-610ecbb313dee5967c96	Spectrum
Predicted GC-MS	Melilotocarpan C, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-059i-1119000000-912a0c126893b31f86fa	Spectrum
Predicted GC-MS	Melilotocarpan C, 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	splash10-001r-0509000000-bb7ffa35bbdd8fd87b09	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001r-0529000000-8c23b453065e309d26f9	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001r-8910000000-846e39b16e5b4b2d0700	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-679b2a6c1d88d096a27c	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-0069000000-e06f333cba67c6e7dabf	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bwc-0590000000-17b6466b7b708d678059	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-de11969ae6615b28f3d7	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-0069000000-8a71d83566d4d9d77d38	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001r-0490000000-6fcbded18045ac10fc6e	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0009000000-2160799bc7c624fd0646	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0209000000-74502a999173be6d568c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-0921000000-d3e954f571fba32b2710	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4477661

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5319350

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33697

CRC / DFC (Dictionary of Food Compounds) ID

KZG59-Y:GZJ63-S

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00010000

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

Processing...

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 Melilotocarpan C (FDB011807)

Structure for FDB011807 (Melilotocarpan C)