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Bombinin H5

CAT: 0931-T80359-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T80359-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
325686-32-6
Target
Others, Antibacterial
Related Pathways
Others, Microbiology/Virology
Bioactivity
Bombinin H5, an antimicrobial peptide originating from the skin of the (moth) Bombina variegata [1], exhibits potent biocidal properties.
Smiles
C(N[C@H](C(N[C@H](C(NCC(N[C@H](C(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(NCC(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H]([C@H](CC)C)C(N)=O)=O)CCCCN)=O)CCCCN)=O)CC(C)C)=O)CC(C)C)=O)=O)=O)CC(C)C)=O)C)=O)CO)=O)=O)[C@H](C)C)=O)CC(C)C)=O)=O)CC(C)C)=O)[C@@H](C)C)(=O)[C@H]1N(C(CNC([C@H](NC([C@H]([C@H](CC)C)N)=O)[C@H](CC)C)=O)=O)CCC1
Molecular Formula
C91H165N23O21
Molecular Weight
1917.43
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Bombinin H5
CAS Number325686-32-6
PubChem CID11851216
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[2-[[(2R,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxamide
Molecular FormulaC91H165N23O21
Molecular Weight1917.4
XLogP3.1
Topological Polar Surface Area685
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count24
Rotatable Bond Count65
Heavy Atom Count135
Formal Charge0
Complexity3890
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@H]([C@@H](C)CC)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N)N
InChI
InChI=1S/C91H165N23O21/c1-22-54(18)72(94)88(132)113-76(56(20)24-3)90(134)100-45-71(120)114-35-29-32-66(114)87(131)111-74(53(16)17)91(135)109-61(37-48(6)7)80(124)98-43-69(118)103-63(39-50(10)11)85(129)110-73(52(14)15)89(133)99-44-70(119)104-65(46-115)86(130)101-57(21)78(122)107-60(36-47(4)5)79(123)97-41-67(116)96-42-68(117)102-62(38-49(8)9)83(127)108-64(40-51(12)13)84(128)106-58(30-25-27-33-92)81(125)105-59(31-26-28-34-93)82(126)112-75(77(95)121)55(19)23-2/h47-66,72-76,115H,22-46,92-94H2,1-21H3,(H2,95,121)(H,96,116)(H,97,123)(H,98,124)(H,99,133)(H,100,134)(H,101,130)(H,102,117)(H,103,118)(H,104,119)(H,105,125)(H,106,128)(H,107,122)(H,108,127)(H,109,135)(H,110,129)(H,111,131)(H,112,126)(H,113,132)/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-,74-,75-,76+/m0/s1
InChIKey
SQFPIKBKAMXQLN-SZIZCEOVSA-N
Chemical Structure
2D Structure
2D structure of Bombinin H5
CAS: 325686-32-6
CID: 11851216
Formula: C91H165N23O21
MW: 1917.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1917.4
XLogP33.1
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count24
Rotatable Bond Count65
Exact Mass1916.25503937
Monoisotopic Mass1916.25503937
Topological Polar Surface Area685 Ų
Heavy Atom Count135
Formal Charge0
Complexity3890
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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