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4-OH-Bz3(OH)334

General Description

Name	Value
Level	S-1 / C-1
Discovered	2001 / A. aperta
Synonym	AG 395a
Molecular formula	C₂₀H₃₇N₅O₃
CAS	389872-54-2
SMILES	`O=C(NCCCN(O)CCCNCCCNCCCCN)C1=CC=C(O)C=C1`
InChI	`InChI=1S/C20H37N5O3/c21-10-1-2-11-22-12-3-13-23-14-4-16-25(28)17-5-15-24-20(27)18-6-8-19(26)9-7-18/h6-9,22-23,26,28H,1-5,10-17,21H2,(H,24,27)`

Precursor 1 [M+H]⁺	396.29692
Precursor 2 [M+2H]²⁺	198.65210
Precursor 3

HDX	7
Precursor HDX 1 [M(D₇)+D]⁺	404.34713
Precursor HDX 2 [M(D₇)+2D]²⁺	203.18034
Precursor HDX 3

Rt	4.14
Rt HDX	3.05

Calculated MS/MS fragments

#	a	b	c	ta	z	y	tz
1	178.08626	160.07569	161.05971	211.10772	72.08078	55.05423	89.10732
2	251.13902	233.12845	234.11247	268.16557	129.13862	112.11208	146.16517
3	308.19687	290.18630	291.17032	325.22342	186.19647	169.16993	219.21794
4	379.27037	361.25980	362.24382	396.29692	259.24924	242.22269	276.27579

Additional MS/MS fragments

m/z	Annotation
121.02841	a0

Recorded MS/MS spectra

pdf	Precursor	Co-eluting	Spider	Source	Author
Data	396.29692		synth. 4-OH-Bz3(OH)334	UZH Bienz lab, CHE	Y. M. Forster
Data	198.65210		synth. 4-OH-Bz3(OH)334	UZH Bienz lab, CHE	Y. M. Forster
Data	396.29692	4-OH-Bz3(OH)343	A. aperta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	198.65210	4-OH-Bz3(OH)343	A. aperta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	HDX	4-OH-Bz3(OH)343	A. aperta	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	396.29692	4-OH-Bz3(OH)343	A. potteri	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	198.65210	4-OH-Bz3(OH)343	A. potteri	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	HDX	4-OH-Bz3(OH)343	A. potteri	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	396.29692		E. agrestis	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	HDX		E. agrestis	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	396.29692	4-OH-Bz3(OH)343	Hololena sp.	Spider Pharm, USA	Y. M. Forster
Data	198.65210	4-OH-Bz3(OH)343	Hololena sp.	Spider Pharm, USA	Y. M. Forster
Data	HDX	4-OH-Bz3(OH)343	Hololena sp.	Spider Pharm, USA	Y. M. Forster
Data	396.29692		P. luctuosa	Fauna Laboratories Ltd., KAZ	Y. M. Forster
Data	HDX		P. luctuosa	Fauna Laboratories Ltd., KAZ	Y. M. Forster

References

Title	Reference	Spider	Name	Content	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 395a	APCI-MS/MS	Link
Regioselective solid-phase synthesisof N-mono-hydroxylated and N-mono-methylated acylpolyamine spider toxins using a 2-(ortho-nitrophenyl)ethanal modified resin	D. Pauli, S. Bienz, Org. Biomol. Chem. 2015, 13, 15, 4473-4485	A. aperta	AG 395a	Synthesis, NMR, 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	2001 / S. Chesnov
Agelenopsis potteri	Agelenidae	2020 / Y. M. Forster
Eratigena agrestis	Agelenidae	2020 / Y. M. Forster
Hololena sp.	Agelenidae	2020 / Y. M. Forster
Pireneitega luctuosa	Agelenidae	2020 / Y. M. Forster

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