ContaminantDB: Mocimycin

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:43:29 UTC

Update Date

2016-11-09 01:17:54 UTC

Accession Number

CHEM024475

Identification

Common Name

Mocimycin

Class

Small Molecule

Description

Animal growth promoter used in poultry breedin

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Antibiotic myc 8003	HMDB
Delvomycin	HMDB
Kirromycin	HMDB
MYC 8003	HMDB
N-[(2Z,4E)-7-{5-[(1Z,3E,5Z)-7-(2,4-dihydroxypyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]-3,4-dihydroxyoxolan-2-yl}-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-{2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl}butanimidate	HMDB

Chemical Formula

C₄₃H₆₀N₂O₁₂

Average Molecular Mass

796.943 g/mol

Monoisotopic Mass

796.415 g/mol

CAS Registry Number

50935-71-2

IUPAC Name

N-[(2Z,4E)-7-{3,4-dihydroxy-5-[(1Z,3E,5Z)-7-(4-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl}-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-{2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl}butanamide

Traditional Name

N-[(2Z,4E)-7-{3,4-dihydroxy-5-[(1Z,3E,5Z)-7-(4-hydroxy-2-oxo-1H-pyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trien-1-yl]oxolan-2-yl}-6-methoxy-5-methylocta-2,4-dien-1-yl]-2-{2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dien-1-yl]oxan-2-yl}butanamide

SMILES

CCC(C(=O)NC\C=C/C=C(\C)C(OC)C(C)C1OC(\C=C/C=C/C=C(/C)C(=O)C2=C(O)C=CNC2=O)C(O)C1O)C1(O)OC(\C=C\C=C/C)C(C)(C)C(O)C1O

InChI Identifier

InChI=1S/C43H60N2O12/c1-9-11-13-21-31-42(6,7)38(50)39(51)43(54,57-31)28(10-2)40(52)44-23-17-16-19-26(4)36(55-8)27(5)37-35(49)34(48)30(56-37)20-15-12-14-18-25(3)33(47)32-29(46)22-24-45-41(32)53/h9,11-22,24,27-28,30-31,34-39,48-51,54H,10,23H2,1-8H3,(H,44,52)(H2,45,46,53)/b11-9-,14-12+,17-16-,20-15-,21-13+,25-18-,26-19+

InChI Key

HMSYAPGFKGSXAJ-RJRFLOHHSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Aryl ketone
Pyridinone
Hydroxypyridine
Dihydropyridine
Monosaccharide
N-acyl-amine
Oxane
Hydropyridine
Pyridine
Alpha-branched alpha,beta-unsaturated-ketone
Fatty acyl
Fatty amide
Alpha,beta-unsaturated ketone
Tetrahydrofuran
Vinylogous acid
Vinylogous amide
Acryloyl-group
Enone
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Ketone
Hemiacetal
Lactam
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Ether
Azacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Organic oxide
Organic nitrogen compound
Organonitrogen 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	0.0067 g/L	ALOGPS
logP	3.79	ALOGPS
logP	3.27	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.12	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	224.34 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	222.88 m³·mol⁻¹	ChemAxon
Polarizability	85.91 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	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0umi-1792300400-05e7204e00ed1235fa99	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-6900100600-4ed4abcd048571ff6303	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9812603500-8d81c6818afbd3ff6e9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fb9-9200200000-765355c22641a045da8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00e9-0900000100-def94f4a3906a465c7fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1900010100-c49539c4ef557c31936f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0229-4900000000-6662d04e7c9314c4a7ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000y-0059020400-5abd2fdb7375654397c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ufr-0192100200-14777234bc8dbf232d48	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f76-5292180100-a9ae6ced3dc2cfba2ffb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0343900500-4dd919e872e55e03ea3f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00bj-1450621900-417071d2bd3631ed798f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0019-3970300000-37c697ca4f0325dc8703	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

HMDB0030465

FooDB ID

FDB002334

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

35013204

ChEBI ID

Not Available

PubChem Compound ID

137185902

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.

Mocimycin (CHEM024475)

Structure for CHEM024475: Mocimycin