ContaminantDB: FURCELLERAN

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:06:22 UTC

Update Date

2016-11-09 01:09:36 UTC

Accession Number

CHEM005772

Identification

Common Name

FURCELLERAN

Class

Small Molecule

Description

Furcelleran is an emulsifier, stabiliser, thickening agent. Furcelleran 'salts' prepd. by increasing the concentration of the naturally occurring cations (ammonium, calcium, potassium or sodium) have similar utility.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Burtonitte 44	HMDB
Danish agar	HMDB
Furcelleran gum	HMDB
3-Benzyl 5-ethyl 6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylic acid	Generator

Chemical Formula

C₃₁H₂₇NO₄

Average Molecular Mass

477.550 g/mol

Monoisotopic Mass

477.194 g/mol

CAS Registry Number

9000-21-9

IUPAC Name

3-benzyl 5-ethyl 6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate

Traditional Name

3-benzyl 5-ethyl 6-methyl-2-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate

SMILES

CCOC(=O)C1=C(C)NC(C2=CC=CC=C2)=C(C1C#CC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1

InChI Identifier

InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26,32H,3,21H2,1-2H3

InChI Key

SNVFDPHQAOXWJZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

Cinnamic acid esters

Alternative Parents

Substituents

Cinnamic acid ester
Benzyloxycarbonyl
Dihydropyridinecarboxylic acid derivative
Dihydropyridine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Hydropyridine
Benzenoid
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Amino acid or derivatives
Carboxylic acid ester
Azacycle
Enamine
Secondary aliphatic amine
Carboxylic acid derivative
Secondary amine
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0018 g/L	ALOGPS
logP	5.96	ALOGPS
logP	5.8	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.63 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	139.7 m³·mol⁻¹	ChemAxon
Polarizability	52.65 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ffx-7109800000-f8b9b1fc48616564a997	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0004900000-242a4e63247ae0e1d80f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-8698400000-51987e75dec257e69614	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-3191000000-4dd958fbe32907a2d501	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0013900000-95d764952e9c19f3239b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f9g-1049600000-7c35b548585cc3ef2767	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02i2-4097000000-4b1f916a07d6c1e9d521	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0002900000-cf837989baf73f79ba28	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-005c-3126900000-3f7c2610840671ffa53a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-6932100000-ee5eae2a82ea8cf0d122	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0003900000-3480c6bd364437bce488	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0036-6015900000-065868d853c53a51bf7d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-1029100000-f076306c2decc11b2a91	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0037510

FooDB ID

FDB016588

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

348847

ChEBI ID

Not Available

PubChem Compound ID

393594

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

ECMDB21664

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

FURCELLERAN (CHEM005772)

Structure for CHEM005772: FURCELLERAN