ContaminantDB: Annomuricatin A

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:18:13 UTC

Update Date

2016-11-09 01:18:21 UTC

Accession Number

CHEM026885

Identification

Common Name

Annomuricatin A

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₇H₃₈N₆O₇

Average Molecular Mass

558.636 g/mol

Monoisotopic Mass

558.280 g/mol

CAS Registry Number

173994-05-3

IUPAC Name

6-benzyl-12-(hydroxymethyl)-15-methyl-9-(propan-2-yl)-icosahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone

Traditional Name

6-benzyl-12-(hydroxymethyl)-9-isopropyl-15-methyl-tetradecahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone

SMILES

CC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)C2CCCN2C(=O)C(C)NC(=O)C(CO)NC1=O

InChI Identifier

InChI=1S/C27H38N6O7/c1-15(2)22-26(39)31-19(14-34)24(37)29-16(3)27(40)33-11-7-10-20(33)25(38)28-13-21(35)30-18(23(36)32-22)12-17-8-5-4-6-9-17/h4-6,8-9,15-16,18-20,22,34H,7,10-14H2,1-3H3,(H,28,38)(H,29,37)(H,30,35)(H,31,39)(H,32,36)

InChI Key

NTRKFALVAIXZGY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Carboxamide group
Lactam
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.38 g/L	ALOGPS
logP	-0.25	ALOGPS
logP	-2	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	10.39	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	186.04 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	142.14 m³·mol⁻¹	ChemAxon
Polarizability	57.02 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-0010090000-37dead0249e9b71fe078	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-3210290000-a26dc217e2d14e930bd6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-084i-8940000000-36f726f095da0ceb6363	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a70-1100390000-74813520c35b1f46b9b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03du-5770590000-e055184bda3a38e5e278	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-016u-6942000000-af5de8ec23a1ce1d20a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000090000-8016003c46f481b90e93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-0000090000-e5c47915272b400b61e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000050000-a37ddeeca44a3feafa0d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000090000-639b8dda8445e96ab55f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1000090000-29239a251dbbcc694129	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006y-2000900000-f76cec361b658549b679	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

HMDB0303181

FooDB ID

FDB008822

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

72981537

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

Annomuricatin A (CHEM026885)

Structure for CHEM026885: Annomuricatin A