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α-Pompilidotoxin

CAT: 0931-T80704-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T80704-02Size:50 mg
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CAS Number
202075-91-0
Bioactivity
α-Pompilidotoxin (α-PMTX), a neurotoxin sourced from Anoplius samanensis venom, reversibly and dose-dependently enhances excitatory postsynaptic currents (EPSCs), serving as a valuable tool in neuroscience research [1].
Smiles
[C@H](CC1=CC=CC=C1)(C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC(C)C)C(N)=O)=O)CCCCN)=O)CO)=O)CC(C)C)=O)CCC(N)=O)=O)CC(O)=O)=O)NC([C@@H](NC(CNC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CCCNC(=N)N)N)=O)[C@H](CC)C)=O)CCCCN)=O)[C@H](CC)C)=O)=O)CC(C)C)=O
Molecular Formula
C71H124N20O17
Molecular Weight
1529.87
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

alpha-Pompilidotoxin

alpha-Pompilidotoxin is a toxin from the venom of the Solitary wasp (Anoplius samariensis). It is named after the pompilidae wasp family. (L1018)

CAS Number202075-91-0
PubChem CID101500077
IUPAC Name(3S)-4-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
Molecular FormulaC71H124N20O17
Molecular Weight1529.9
XLogP-3.6
Topological Polar Surface Area635
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count21
Rotatable Bond Count55
Heavy Atom Count108
Formal Charge0
Complexity2950
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C71H124N20O17/c1-11-41(9)57(91-63(101)46(25-17-19-29-73)84-70(108)58(42(10)12-2)90-60(98)44(74)23-20-30-79-71(77)78)69(107)80-36-55(94)81-49(32-39(5)6)64(102)87-51(34-43-21-14-13-15-22-43)66(104)88-52(35-56(95)96)67(105)83-47(26-27-54(75)93)62(100)86-50(33-40(7)8)65(103)89-53(37-92)68(106)82-45(24-16-18-28-72)61(99)85-48(59(76)97)31-38(3)4/h13-15,21-22,38-42,44-53,57-58,92H,11-12,16-20,23-37,72-74H2,1-10H3,(H2,75,93)(H2,76,97)(H,80,107)(H,81,94)(H,82,106)(H,83,105)(H,84,108)(H,85,99)(H,86,100)(H,87,102)(H,88,104)(H,89,103)(H,90,98)(H,91,101)(H,95,96)(H4,77,78,79)/t41-,42-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,57-,58-/m0/s1
InChIKey
CHKCEEKDUYQLPA-DOFZWDJLSA-N
Chemical Structure
2D Structure
2D structure of alpha-Pompilidotoxin
CAS: 202075-91-0
CID: 101500077
Formula: C71H124N20O17
MW: 1529.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1529.9
XLogP3-3.6
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count21
Rotatable Bond Count55
Exact Mass1528.94533257
Monoisotopic Mass1528.94533257
Topological Polar Surface Area635 Ų
Heavy Atom Count108
Formal Charge0
Complexity2950
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS5822358alpha-Pompilidotoxin
GTR18919216-01β-Pompilidotoxin Acetate
GTR19037401-01β-Pompilidotoxin TFA
MBS5773181beta-Pompilidotoxin Acetate
A15422-1Beta-Pompilidotoxin 1mg
MBS5817705beta-Pompilidotoxin TFA

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