enniatinA1
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enniatinA1
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CAS No:
4530-21-6
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Formula:
C35H61N3O9
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Chemical Name:
enniatinA1
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Synonyms:
Enniatin A1;UNII-39458RI529;39458RI529;Cyclo((2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-valyl);(3S,6R,9S,12R,15S,18R)-3,9-di[(2S)-butan-2-yl]-6,12,15,18-tetraisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone;CHEBI:64652;DTXSID50891864;ZINC87528960;Q27133363;UNII-65DD690W0C component OWUREPXBPJFMOK-CIRFPNLUSA-N
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CAS No:
Description
ChEBI: An enniatin obtained from formal cyclocondensation of one N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-valine and two N-[(2R)-2-hydroxy-3-methylbu anoyl]-N-methyl-L-isoleucine units.
Enniatin A1 is an enniatin obtained from formal cyclocondensation of one N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-valine and two N-[(2R)-2-hydroxy-3-methylbutanoyl]-N-methyl-L-isoleucine units.
Characteristics
140
7.3
1.027±0.06 g/cm3(Predicted)
116-117 °C
DMSO: soluble 10mg/mL
-20°C
259 Ų [M+NH4]+ [CCS Type: TW, Method: calibrated with polyalanine]|258 Ų [M+Na]+ [CCS Type: TW, Method: calibrated with polyalanine]|257.9 Ų [M+K]+ [CCS Type: TW, Method: calibrated with polyalanine]|252.2 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine]
Safety Information
6.1(a)
2811
3
23/24/25
45
T
P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P311, P312, P321, P322, P330, P361, P363, P403+P233, P405, P501
H301
|Danger|H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P311, P312, P321, P322, P330, P361, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 39 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
enniatinA1 Use and Manufacturing
Enniatins are a family of depsipeptide ionophores produced by several Fusarium species. Recently, the effects of the enniatins on acyl-CoA cholesterol transferase, transporters and the selectivity of their antitumor action have received more focus. Enniatin A1 is one of four major analogues of the enniatin complex .
Computed Properties
Molecular Weight:667.9
XLogP3:7.3
Hydrogen Bond Acceptor Count:9
Rotatable Bond Count:8
Exact Mass:667.44078053
Monoisotopic Mass:667.44078053
Topological Polar Surface Area:140
Heavy Atom Count:47
Complexity:1120
Defined Atom Stereocenter Count:8
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes