Polymyxin E2 sulfate

CAT: 0931-T83904-02Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0931-T83904-02Size:1 mg

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CAS Number

1338055-88-1

Target

Others, Antibiotic

Related Pathways

Others, Microbiology/Virology

Bioactivity

Polymyxin E2, a key component of the cationic lipopeptide antibiotic colistin, was originally derived from B. polymyxa and serves as a peptide antibiotic. It exhibits effective antibacterial activity against the plant pathogen X. oryzae, with an EC50 value of 0.21 μg/ml, and has been shown to both prevent and mitigate rice bacterial leaf blight in greenhouse experiments at a dosage of 200 μg/ml.

Smiles

NCC[C@@H](C(N[C@H]1CCNC([C@@]([C@H](O)C)([H])NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](NC([C@@H](NC1=O)CCN)=O)CC(C)C)=O)CC(C)C)=O)CCN)=O)CCN)=O)=O)=O)NC([C@H]([C@H](O)C)NC([C@@H](NC(CCCCC(C)C)=O)CCN)=O)=O.O=S(O)(O)=O

Molecular Formula

C52H98N16O13.XH2SO4

Molecular Weight

1155.4

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

n2-(6-methyl-1-oxoheptyl)-l-2,4-diaminobutanoyl-l-threonyl-l-2,4-diaminobutanoyl-l-2,4-diaminobutanoyl-l-2,4-diaminobutanoyl-d-leucyl-l-leucyl-l-2,4-diaminobutanoyl-l-2,4-diaminobutanoyl-l-threonine (10?4)-lactam sulfate salt

CAS Number	1338055-88-1
PubChem CID	56642479
IUPAC Name	N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methylheptanamide;sulfuric acid
Molecular Formula	C52H100N16O17S
Molecular Weight	1253.5
Topological Polar Surface Area	574
Hydrogen Bond Donor Count	20
Hydrogen Bond Acceptor Count	22
Rotatable Bond Count	28
Heavy Atom Count	86
Formal Charge	0
Complexity	2130

SMILES

C[C@H]([C@H]1C(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCN)CCN)CC(C)C)CC(C)C)CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)CCCCC(C)C)O.OS(=O)(=O)O

InChI

InChI=1S/C52H98N16O13.H2O4S/c1-27(2)11-9-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-28(3)4)66-50(79)39(26-29(5)6)65-45(74)34(15-21-55)60-46(37)75;1-5(2,3)4/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76);(H2,1,2,3,4)/t30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+;/m1./s1

InChIKey

XYXFTCPJFHFTTO-KSPURPISSA-N

Chemical Structure

2D Structure

CAS: 1338055-88-1

CID: 56642479

Formula: C52H100N16O17S

MW: 1253.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	1253.5
Hydrogen Bond Donor Count	20
Hydrogen Bond Acceptor Count	22
Rotatable Bond Count	28
Exact Mass	1252.71730696
Monoisotopic Mass	1252.71730696
Topological Polar Surface Area	574 Å²
Heavy Atom Count	86
Formal Charge	0
Complexity	2130
Isotope Atom Count	0
Defined Atom Stereocenter Count	12
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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T78685	Polymyxin B
T25972-01	Polymyxin D2
T25971	Polymyxin B2
T12518-01	Polymyxin B1
TN10848-01	Polymyxin T1
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Alternative Products

Catalog	Name
HY-A0248C	Polymyxin B2 (Sulfate)
HY-A0248-01	Polymyxin B (Sulfate)
41610036-1	Polymyxin B Sulfate
sc-476286D	Polymyxin B1 Sulfate
RM-P120206-01	Polymyxin B6 Sulfate
HAA23948-01	Polymyxin E2 sulfate
RM-P120202-01	Polymyxin B2 Sulfate

Polymyxin E2 sulfate

Chemical Information

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