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124888-22-8 | L-Threonine, N-[(3R)-3-hydroxy-1-oxododecyl]-L-seryl-D-seryl-(2S)-2,4-diaminobutanoyl-(2R)-2,4-diaminobutanoyl-L-arginyl-L-phenylalanyl-(2Z)-2-amino-2-butenoyl-(3S)-3-hydroxy-L-α-aspartyl-4-chloro-, (9→13)-lactone
CAS No: 124888-22-8 Catalog No: AG000MUB MDL No:
Product Description
Catalog Number:
AG000MUB
Chemical Name:
L-Threonine, N-[(3R)-3-hydroxy-1-oxododecyl]-L-seryl-D-seryl-(2S)-2,4-diaminobutanoyl-(2R)-2,4-diaminobutanoyl-L-arginyl-L-phenylalanyl-(2Z)-2-amino-2-butenoyl-(3S)-3-hydroxy-L-α-aspartyl-4-chloro-, (9→13)-lactone
CAS Number:
124888-22-8
Molecular Formula:
C53H85ClN14O17
Molecular Weight:
1225.7786
IUPAC Name:
2-[18,21-bis(2-aminoethyl)-12-benzyl-3-(2-chloro-1-hydroxyethyl)-15-[3-(diaminomethylideneamino)propyl]-24-(hydroxymethyl)-27-(3-hydroxyundecanoylamino)-2,5,8,11,14,17,20,23,26-nonaoxo-9-propylidene-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid
InChI:
InChI=1S/C53H85ClN14O17/c1-3-5-6-7-8-12-17-30(70)25-39(72)60-37-28-85-52(84)40(38(71)26-54)67-50(81)41(42(73)51(82)83)68-46(77)31(14-4-2)61-47(78)35(24-29-15-10-9-11-16-29)65-43(74)32(18-13-23-59-53(57)58)62-44(75)33(19-21-55)63-45(76)34(20-22-56)64-48(79)36(27-69)66-49(37)80/h9-11,14-16,30,32-38,40-42,69-71,73H,3-8,12-13,17-28,55-56H2,1-2H3,(H,60,72)(H,61,78)(H,62,75)(H,63,76)(H,64,79)(H,65,74)(H,66,80)(H,67,81)(H,68,77)(H,82,83)(H4,57,58,59)
InChI Key:
YMFYPHGOLKNWQN-UHFFFAOYSA-N
SMILES:
CCCCCCCCC(CC(=O)NC1COC(=O)C(NC(=O)C(NC(=O)C(=CCC)NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CO)CCN)CCN)CCCN=C(N)N)C(C(=O)O)O)C(CCl)O)O
Properties
Complexity:
2270
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1224.591g/mol
Formal Charge:
0
Heavy Atom Count:
85
Hydrogen Bond Acceptor Count:
20
Hydrogen Bond Donor Count:
18
Isotope Atom Count:
0
Molecular Weight:
1225.794g/mol
Monoisotopic Mass:
1224.591g/mol
Rotatable Bond Count:
26
Topological Polar Surface Area:
523A^2
Undefined Atom Stereocenter Count:
11
Undefined Bond Stereocenter Count:
1
XLogP3:
-3
Literature
| Title | Journal |
|---|---|
| Structure of the lipodepsipeptide syringomycin E in phospholipids and sodium dodecylsulphate micelle studied by circular dichroism, NMR spectroscopy and molecular dynamics. | Biochimica et biophysica acta 20110901 |
| [Transport of large organic ions through syringomycin channels in the membranes containing dipole modifiers]. | Tsitologiia 20110101 |
| [Conductance of phytotoxin channels in the presence of large organic ions]. | Tsitologiia 20090101 |
| beta-Hydroxylation of the aspartyl residue in the phytotoxin syringomycin E: characterization of two candidate hydroxylases AspH and SyrP in Pseudomonas syringae. | Biochemistry 20081028 |
| Effect of agents modifying the membrane dipole potential on properties of syringomycin E channels. | Langmuir : the ACS journal of surfaces and colloids 20070619 |
| Structural investigation of syringomycin-E using molecular dynamics simulation and NMR. | European biophysics journal : EBJ 20060801 |
| Molecular dynamics of the cyclic lipodepsipeptides' action on model membranes: effects of syringopeptin22A, syringomycin E, and syringotoxin studied by EPR technique. | Biochimica et biophysica acta 20040128 |
| Structure-function studies of yeast C-4 sphingolipid long chain base hydroxylase. | Biochimica et biophysica acta 20031203 |
| Effective gating charge of ion channels induced by toxin syringomycin E in lipid bilayers. | Bioelectrochemistry (Amsterdam, Netherlands) 20030801 |
| IPT1-independent sphingolipid biosynthesis and yeast inhibition by syringomycin E and plant defensin DmAMP1. | FEMS microbiology letters 20030627 |
| [Sphingolipid probe]. | Tanpakushitsu kakusan koso. Protein, nucleic acid, enzyme 20020301 |
| Fungal lethality, binding, and cytotoxicity of syringomycin-E. | Antimicrobial agents and chemotherapy 19990201 |
| In vitro antifungal and fungicidal activities and erythrocyte toxicities of cyclic lipodepsinonapeptides produced by Pseudomonas syringae pv. syringae. | Antimicrobial agents and chemotherapy 19961201 |
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