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Enniatin B1 - >99%, high purity , CAS No.19914-20-6
Basic Description
Synonyms
J-012868 | Q27280257 | AKOS040740781 | (3S,6R,9S,12R,15S,18R)-3-[(2S)-butan-2-yl]-4,10,16-trimethyl-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone | HY-N3807 | Enniatin B1 | I1MZD05X9S | Cyclo[(2R)-2-hydr
Specifications & Purity
≥99%
Source
Fusariumsp.
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Enniatins are a family of depsipeptides produced several Fusarium species. The enniatins have been shown to act as ionophores. More recently their effects on acyl-CoA cholesterol transferase, transporters and the selectivity of their antitumor action have received more focus. Enniatin B1 is one of four major analogues of the enniatin complex and has not previously been available for investigation.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Peptidomimetics
Subclass
Depsipeptides
Intermediate Tree Nodes
Not available
Direct Parent
Cyclic depsipeptides
Alternative Parents
Macrolide lactams Alpha amino acid esters Macrolides and analogues Macrolactams Tricarboxylic acids and derivatives Tertiary carboxylic acid amides Carboxylic acid esters Lactones Lactams Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds Organonitrogen compounds Organopnictogen compounds
Molecular Framework
Aliphatic heteromonocyclic compounds
Substituents
Cyclic depsipeptide - Macrolide lactam - Alpha-amino acid ester - Macrolactam - Macrolide - Alpha-amino acid or derivatives - Tricarboxylic acid or derivatives - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Lactam - Lactone - Oxacycle - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aliphatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(3S,6R,9S,12R,15S,18R)-3-[(2S)-butan-2-yl]-4,10,16-trimethyl-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
INCHI
InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3/t22-,23-,24-,25-,26+,27+,28+/m0/s1
InChIKey
UQCSETXJXJTMKO-UMURLBKASA-N
Smiles
CCC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
Isomeric SMILES
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
Molecular Weight
653.85
Reaxy-Rn
6677765
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6677765&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in ethanol, methanol, DMF, DMSO, and water (partly).
Refractive Index
n20D1.46 (Predicted)
Boil Point(°C)
833.76° C at 760 mmHg (Predicted)
Molecular Weight
653.800 g/mol
XLogP3
6.900
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
9
Rotatable Bond Count
7
Exact Mass
653.425 Da
Monoisotopic Mass
653.425 Da
Topological Polar Surface Area
140.000 Ų
Heavy Atom Count
46
Formal Charge
0
Complexity
1100.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
7
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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