ChemFOnt: Showing chemical card for Mocimycin (CFc000011678)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:59:30 UTC

Chemfont ID

CFc000011678

Molecule Identification

Common Name

Mocimycin

Definition

Animal growth promoter used in poultry breedin

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 Weight

796.9427

Monoisotopic Molecular Weight

796.414625394

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

CAS Registry Number

50935-71-2

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

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030465)
Cell membrane (HMDB: HMDB0030465)

Source

Endogenous

Endogenous (HMDB: HMDB0030465)

Exogenous

Food

Food (HMDB: HMDB0030465)

Exogenous (HMDB: HMDB0030465)

Process

Not Available

Role

Not Available

Physical Properties

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	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0030465

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002334

KNApSAcK ID

Not Available

Chemspider ID

35013204

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

137185902

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Mocimycin (CFc000011678)

MOL for CFc000011678 (Mocimycin)

3D MOL for CFc000011678 (Mocimycin)

3D SDF for CFc000011678 (Mocimycin)

3D-SDF for CFc000011678 (Mocimycin)

PDB for CFc000011678 (Mocimycin)

3D PDB for CFc000011678 (Mocimycin)

SMILES for CFc000011678 (Mocimycin)

INCHI for CFc000011678 (Mocimycin)

Structure for CFc000011678 (Mocimycin)

3D Structure for CFc000011678 (Mocimycin)