ContaminantDB: Plantaricin BN

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

Record Information

Version

1.0

Creation Date

2016-05-26 02:47:00 UTC

Update Date

2016-11-09 01:19:18 UTC

Accession Number

CHEM031616

Identification

Common Name

Plantaricin BN

Class

Small Molecule

Description

Plantaricin BN is produced by Lactobacillus plantarum BN.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3-dioxo-1,1,4,4-Cyclododecanetetrapropanoic acid	HMDB
3-[1,4,4-Tris(2-carboxyethyl)-2,3-dioxocyclododecyl]propanoate	Generator

Chemical Formula

C₂₄H₃₆O₁₀

Average Molecular Mass

484.537 g/mol

Monoisotopic Mass

484.231 g/mol

CAS Registry Number

144377-77-5

IUPAC Name

3-[1,4,4-tris(2-carboxyethyl)-2,3-dioxocyclododecyl]propanoic acid

Traditional Name

3-[1,4,4-tris(2-carboxyethyl)-2,3-dioxocyclododecyl]propanoic acid

SMILES

OC(=O)CCC1(CCC(O)=O)CCCCCCCCC(CCC(O)=O)(CCC(O)=O)C(=O)C1=O

InChI Identifier

InChI=1S/C24H36O10/c25-17(26)7-13-23(14-8-18(27)28)11-5-3-1-2-4-6-12-24(15-9-19(29)30,16-10-20(31)32)22(34)21(23)33/h1-16H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)

InChI Key

ZPAOCLAKRURAOZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Carbocyclic fatty acid
Fatty acyl
Cyclic ketone
Ketone
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	0.13 g/L	ALOGPS
logP	0.09	ALOGPS
logP	4.47	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.82	ChemAxon
pKa (Strongest Basic)	-8.9	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	183.34 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	118.22 m³·mol⁻¹	ChemAxon
Polarizability	49.63 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ku-4000900000-93d16782cd2732a49603	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-01w0-9100051000-8f8bd16ca0ddd28804c0	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	splash10-00kr-0000900000-d08b7b932a67341ab551	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ri-0000900000-de773ac5bbacecf5a941	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0cdm-2972800000-a08bb477bb9fb2bd0b10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-888d2297c6979796514d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1000900000-8cb58fc3622f9df3128e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-7223900000-43254c08a67146d262a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001d-0005900000-4f566774d049925e2407	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0007-0009100000-ea22dfb80093232d5b23	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01vo-0009800000-ec0b8f197416a5b67e40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01bi-0000900000-67b36bb70cf8b5f88179	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00r5-0007900000-c95c0572c68cd96ee0f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00p3-6009500000-d374108bc69cd9548138	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

HMDB0038238

FooDB ID

FDB017511

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

337548

ChEBI ID

169141

PubChem Compound ID

380907

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

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.

Plantaricin BN (CHEM031616)

Structure for CHEM031616: Plantaricin BN