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2,5-(OH)₂-Bz3(OH)3343

General Description

Name	Value
Level	S-1 / C-1
Discovered	1990 / A. aperta
Synonym	AG 468 / Agel 468 / HO 468
Molecular formula	C₂₃H₄₄N₆O₄
CAS	128549-99-5
SMILES	`O=C(NCCCN(O)CCCNCCCNCCCCNCCCN)C1=C(O)C=CC(O)=C1`
InChI	`InChI=1S/C23H44N6O4/c24-9-3-12-25-10-1-2-11-26-13-4-14-27-15-5-17-29(33)18-6-16-28-23(32)21-19-20(30)7-8-22(21)31/h7-8,19,25-27,30-31,33H,1-6,9-18,24H2,(H,28,32)`

Precursor 1 [M+H]⁺	469.34968
Precursor 2 [M+2H]²⁺	235.17848
Precursor 3

HDX	9
Precursor HDX 1 [M(D₉)+D]⁺	479.41245
Precursor HDX 2 [M(D₉)+2D]²⁺	240.71300
Precursor HDX 3

Rt	6.47
Rt HDX	4.66

Calculated MS/MS fragments

#	a	b	c	ta	z	y	tz
1	194.08117	176.07060	177.05462	227.10263	58.06513	41.03858	75.09167
2	267.13393	249.12337	250.10738	284.16048	129.13862	112.11208	146.16517
3	324.19178	306.18122	307.16523	341.21833	186.19647	169.16993	203.22302
4	395.26528	377.25472	378.23873	412.29183	243.25432	226.22777	276.27579
5	452.32313	434.31257	435.29658	469.34968	316.30709	299.28054	333.33364

Additional MS/MS fragments

m/z	Annotation
98.09643	y2’
115.12297	z2’
137.02332	a0

Recorded MS/MS spectra

pdf	Precursor	Co-eluting	Spider	Source	Author
Data	469.34968		A. aperta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	235.17848		A. aperta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	HDX		A. aperta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	469.34968		A. potteri	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	235.17848		A. potteri	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	HDX		A. potteri	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	469.34968		H. curta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	235.17848		H. curta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	HDX		H. curta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	469.34968		Hololena sp.	Spider Pharm, USA	Y. M. Forster
Data	235.17848		Hololena sp.	Spider Pharm, USA	Y. M. Forster
Data	HDX		Hololena sp.	Spider Pharm, USA	Y. M. Forster

References

Title	Reference	Spider	Name	Content	Link
Isolation, structure elucidation, and synthesis of novel hydroxylamine-containing polyamines from the venom of the Agelenopsis aperta spider	V. J. Jasys, P. R. Kelbaugh, D. M. Nason, D. Phillips, K. J. Rosnack, N. A. Saccomano, J. G. Stroh, R. A. Volkman, JACS 1990, 112, 6696-6704	A. aperta	AG 468	Synthesis, NMR, Amino acid analysis	Link
Paralytic and insecticidal toxins from the funnel web spider, Hololena curta	G. B. Quistad, C. C. Reuter, W. S. Skinner, P. A. Dennis, S. Suwanrumpha, E. W. Fu, Toxicon 1991, 29, 329-336	H. curta	HO 468	FAB-MS/MS, Activity-studies	Link
Arylamine toxins from funnel-web spider (Agelenopsis aperta) venom antagonize N-methyl-D-aspartate receptor function in mammalian brain	T. N. Parks, A. L. Mueller, L. D. Artman, B. C. Albensi, E. F. Nemeth, H. Jackson, V. J. Jasys, N. A. Saccomano, R. A. Volkmann, J. Biol. Chem. 1991, 266, 21523-21529	A. aperta	AG 468	Activity-studies	Link
Polyamine toxins from spiders and wasps	A. Schäfer, H. Benz, W. Fiedler, A. Guggisberg, S. Bienz, M. Hesse, The Alkaloids 1994, 45, 1-125	A. aperta & H. curta	AG 468 / Agel 468 / HO 468	Review	Link
Acylpolyamines: Mass spectrometric analytical methods for Araneidae spider acylpolyamines	Y. Itagaki , T. Nakajima , Toxin Rev. 2000, 19, 23-52	A. aperta & H. curta	AG 468 / Agel 468 / HO 468	Review	Link
The acylpolyamines from the venom of the spider Agelenopsis aperta	S. Chesnov, L. Bigler, M. Hesse, Helv. Chim. Acta 2001, 84, 2178-2197	A. aperta	AG 468	APCI-MS/MS	Link
Low molecular mass compounds in spider venom	Y. M. Forster, S. Bienz, L. Bigler, 2020, in preparation	div.			Link

Spider species

Spider species	Family	Discovered
Agelenopsis aperta	Agelenidae	1990 / V. J. Jasys
Agelenopsis potteri	Agelenidae	2020 / Y. M. Forster
Hololena curta	Agelenidae	1991 / G. B. Quistad
Hololena sp.	Agelenidae	2020 / Y. M. Forster

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