ContaminantDB: Epoxyfumitremorgin C

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:04:08 UTC

Update Date

2016-11-09 01:19:22 UTC

Accession Number

CHEM031991

Identification

Common Name

Epoxyfumitremorgin C

Class

Small Molecule

Description

From Aspergillus fumigatus

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₂₂H₂₃N₃O₄

Average Molecular Mass

393.436 g/mol

Monoisotopic Mass

393.169 g/mol

CAS Registry Number

Not Available

IUPAC Name

8-methoxy-13-(2-methylprop-1-en-1-yl)-2-oxa-11,14,20-triazahexacyclo[12.7.0.0¹,³.0⁴,¹².0⁵,¹⁰.0¹⁶,²⁰]henicosa-4(12),5(10),6,8-tetraene-15,21-dione

Traditional Name

8-methoxy-13-(2-methylprop-1-en-1-yl)-2-oxa-11,14,20-triazahexacyclo[12.7.0.0¹,³.0⁴,¹².0⁵,¹⁰.0¹⁶,²⁰]henicosa-4(12),5(10),6,8-tetraene-15,21-dione

SMILES

COC1=CC2=C(C=C1)C1=C(N2)C(C=C(C)C)N2C(=O)C3CCCN3C(=O)C22OC12

InChI Identifier

InChI=1S/C22H23N3O4/c1-11(2)9-16-18-17(13-7-6-12(28-3)10-14(13)23-18)19-22(29-19)21(27)24-8-4-5-15(24)20(26)25(16)22/h6-7,9-10,15-16,19,23H,4-5,8H2,1-3H3

InChI Key

XBJWPHYIDCHMPQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Not Available

Substituents

Not Available

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	0.99 g/L	ALOGPS
logP	2.1	ALOGPS
logP	2.32	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	14.67	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	78.17 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	105.81 m³·mol⁻¹	ChemAxon
Polarizability	42.38 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-00kb-9331000000-53ea1f80c25195efce4b	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	splash10-0006-0009000000-2115f69afa731ece41ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-5009000000-2ddf45fc460d159f6041	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gc4-9410000000-2c30bc7104d41de43403	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-df5138d7f63630d8c934	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1049000000-46427f271340ed70bc5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-2090000000-1c99d1da3fc429c99754	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0009000000-b01f57d73129356f8d39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0009000000-741a6f03322811490ae2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-1149000000-54687b8c9199c1c25748	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-aa1d5c3be1d2a2c16e57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0009000000-fefc4bae0bf144df4294	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002e-2219000000-aa4143a17c42a34c41c3	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

HMDB0038643

FooDB ID

FDB018038

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

131752409

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.

Epoxyfumitremorgin C (CHEM031991)

Structure for CHEM031991: Epoxyfumitremorgin C