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Mureidomycin E

CAT: 0804-HY-N14884Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-N14884Size:1 Each
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Mureidomycin E is an antibiotic with anti-Pseudomonas aeruginosa activity[1].
CAS Number
126049-02-3
UNSPSC
12352005
Target
Antibiotic; Bacterial
Related Pathways
Anti-infection
Field of Research
Infection
Smiles
O=C1C=CN(C2O/C(CC2O)=C/NC(C(C(C)N(C)C(C3NCC4=C(C3)C=CC=C4O)=O)NC(C(CCSC)NC(NC(CC5=CC(O)=CC=C5)C(O)=O)=O)=O)=O)C(N1)=O
Molecular Formula
C39H48N8O12S
Molecular Weight
852.91
References & Citations
[1]F Isono, et al. Mureidomycins E and F, minor components of mureidomycins. J Antibiot (Tokyo) . 1993 Aug;46 (8) :1203-7.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Mureidomycin E

Mureidomycin E is a peptide.

CAS Number126049-02-3
PubChem CID139588894
IUPAC Name(2R)-2-[[(2R)-1-[[(2S,3S)-1-[[(Z)-[(4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[(3R)-8-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
Molecular FormulaC39H48N8O12S
Molecular Weight852.9
XLogP-2.5
Topological Polar Surface Area314
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count14
Rotatable Bond Count16
Heavy Atom Count60
Formal Charge0
Complexity1670
SMILES
C[C@@H]([C@@H](C(=O)N/C=C\1/C[C@@H]([C@H](O1)N2C=CC(=O)NC2=O)O)NC(=O)[C@@H](CCSC)NC(=O)N[C@H](CC3=CC(=CC=C3)O)C(=O)O)N(C)C(=O)[C@H]4CC5=C(CN4)C(=CC=C5)O
InChI
InChI=1S/C39H48N8O12S/c1-20(46(2)35(54)27-16-22-7-5-9-29(49)25(22)19-40-27)32(34(53)41-18-24-17-30(50)36(59-24)47-12-10-31(51)44-39(47)58)45-33(52)26(11-13-60-3)42-38(57)43-28(37(55)56)15-21-6-4-8-23(48)14-21/h4-10,12,14,18,20,26-28,30,32,36,40,48-50H,11,13,15-17,19H2,1-3H3,(H,41,53)(H,45,52)(H,55,56)(H2,42,43,57)(H,44,51,58)/b24-18-/t20-,26+,27+,28+,30-,32-,36-/m0/s1
InChIKey
RFAFKGRDICXXEY-MIFMJFJZSA-N
Chemical Structure
2D Structure
2D structure of Mureidomycin E
CAS: 126049-02-3
CID: 139588894
Formula: C39H48N8O12S
MW: 852.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight852.9
XLogP3-2.5
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count14
Rotatable Bond Count16
Exact Mass852.31124017
Monoisotopic Mass852.31124017
Topological Polar Surface Area314 Ų
Heavy Atom Count60
Formal Charge0
Complexity1670
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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