| Common Name |
Malformin
| Description |
Malformin is produced by Aspergillus niger. It is isolated from molid damaged riceMalformin belongs to the family of Cyclic Peptides. These are compounds containing a cyclic moiety bearing a peptide backbone.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29429 (Malformin)
| Synonyms |
| Value |
Source |
Malformin aHMDB
Malformin a1HMDB
MalforminsHMDB
| Chemical Formlia |
C23H39N5O5S2
| Average Molecliar Weight |
529.716
| Monoisotopic Molecliar Weight |
529.239260763
| IUPAC Name |
4-(butan-2-yl)-7-(2-methylpropyl)-10-(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentaazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone
| Traditional Name |
10-isopropyl-7-(2-methylpropyl)-4-(sec-butyl)-15,16-dithia-2,5,8,11,19-pentaazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone
| CAS Registry Number |
53571-13-4
| SMILES |
CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C2CSSCC(NC1=O)C(=O)N2)C(C)C
| InChI Identifier |
InChI=1S/C23H39N5O5S2/c1-7-13(6)18-23(33)26-15-9-34-35-10-16(25-20(15)30)21(31)27-17(12(4)5)22(32)24-14(8-11(2)3)19(29)28-18/h11-18H,7-10H2,1-6H3,(H,24,32)(H,25,30)(H,26,33)(H,27,31)(H,28,29)
| InChI Key |
RNCGDQLZIATDOU-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as cyclic peptides. These 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 |
Macrolactams
Secondary carboxylic acid amides
Organic dislifides
Lactams
Azacyclic compounds
Organonitrogen compounds
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Cyclic alpha peptide
Macrolactam
Secondary carboxylic acid amide
Organic dislifide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid amide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteropolycyclic compound
| Molecliar Framework |
Aliphatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Liquid
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point0 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.14 mg/mLALOGPS
logP0.67ALOGPS
logP0.58ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)10.43ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area145.5 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity136.63 m3·mol-1ChemAxon
Polarizability56.76 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000531
| KNApSAcK ID |
Not Available
| Chemspider ID |
3865
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29429
| Metagene Link |
HMDB29429
| METLIN ID |
Not Available
| PubChem Compound |
4005
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Lecirelin
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 26637485
