ContaminantDB: Cyclopassifloic acid D

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:26:03 UTC

Update Date

2016-11-09 01:18:57 UTC

Accession Number

CHEM029805

Identification

Common Name

Cyclopassifloic acid D

Class

Small Molecule

Description

Constituent of the seeds of the mung bean (Vigna radiata). gamma-Glutamyl-S-methylcysteinyl-beta-alanine is found in pulses.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
g-Glutamyl-S-methylcysteinyl-b-alanine	Generator
Γ-glutamyl-S-methylcysteinyl-β-alanine	Generator
4,6-Dihydroxy-15-(3-hydroxy-6-methyl-5-oxoheptan-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate	Generator
Cyclopassifloate D	Generator

Chemical Formula

C₃₀H₄₈O₆

Average Molecular Mass

504.699 g/mol

Monoisotopic Mass

504.345 g/mol

CAS Registry Number

292167-37-4

IUPAC Name

4,6-dihydroxy-15-(3-hydroxy-6-methyl-5-oxoheptan-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid

Traditional Name

4,6-dihydroxy-15-(3-hydroxy-6-methyl-5-oxoheptan-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid

SMILES

CC(C)C(=O)CC(O)C(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(O)=O

InChI Identifier

InChI=1S/C30H48O6/c1-16(2)19(31)13-20(32)17(3)18-9-10-27(5)21-7-8-22-28(6,25(35)36)23(33)14-24(34)30(22)15-29(21,30)12-11-26(18,27)4/h16-18,20-24,32-34H,7-15H2,1-6H3,(H,35,36)

InChI Key

ULQMFCLUVWBZLS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Alpha-dipeptide
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Beta amino acid or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
D-alpha-amino acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Fatty amide
N-acyl-amine
Amino acid or derivatives
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Thioether
Carboxylic acid
Sulfenyl compound
Dialkylthioether
Primary amine
Hydrocarbon derivative
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Amine
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.0094 g/L	ALOGPS
logP	3.59	ALOGPS
logP	3.77	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.46	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	136.48 m³·mol⁻¹	ChemAxon
Polarizability	57.74 Å³	ChemAxon
Number of Rings	5	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	splash10-01w0-3003900000-40e1c7f8ac655a32ef1b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-05ai-4100129000-766b4432fcf973aa1277	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-1000910000-369f00c9d6ea5e6a681f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-8002900000-fa3f371fe4a34ad4640e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9002300000-4569867f4abf37dbee93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udr-2000940000-846a0071ad632d85732f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000l-3001910000-f624746b81f65b993e46	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kr-9002200000-df17315586e8bade5410	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-3902110000-361e3bbf6793f6abe629	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udm-9306350000-ada328bb67aeafaab76d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002g-7709000000-46abde0f3d0d10570841	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000090000-34c89fbdc51389a93028	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f79-9008560000-5899c6986dfbd6aae4f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ko-9004810000-97e8b70d05c34196ee12	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

Not Available

FooDB ID

FDB019111

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Cyclopassifloic acid D (CHEM029805)

Structure for CHEM029805: Cyclopassifloic acid D