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2,4-(OH)₂-PhAcAsn433ßAla4

General Description

Name	Value
Level	S-1 / C-1
Discovered	1997 / N. borbonica
Synonym	NPTX 608 / NPTX 608B
Molecular formula	C₂₉H₅₂N₈O₆
CAS	345303-37-9
SMILES	`O=C(CC1=CC=C(O)C=C1O)NC(CC(N)=O)C(NCCCCNCCCNCCCNC(CCNCCCCN)=O)=O`
InChI	`InChI=1S/C29H52N8O6/c30-10-1-2-11-34-18-9-27(41)35-17-6-15-33-14-5-13-32-12-3-4-16-36-29(43)24(21-26(31)40)37-28(42)19-22-7-8-23(38)20-25(22)39/h7-8,20,24,32-34,38-39H,1-6,9-19,21,30H2,(H2,31,40)(H,35,41)(H,36,43)(H,37,42)`

Precursor 1 [M+H]⁺	609.40826
Precursor 2 [M+2H]²⁺	305.20777
Precursor 3

HDX	12
Precursor HDX 1 [M(D₁₂)+D]⁺	622.48986
Precursor HDX 2 [M(D₁₂)+2D]²⁺	3312.25170
Precursor HDX 3

Rt	3.64
Rt HDX	2.76

Calculated MS/MS fragments

#	a	b	c	ta	z	y	tz
1	265.08190	247.07133	248.05535	282.10845	72.08078	55.05423	89.10732
2	336.15540	318.14483	319.12885	353.18195	143.11789	126.09134	160.14444
3	393.21325	375.20268	376.18670	410.23980	200.17574	183.14919	217.20229
4	450.27110	432.26053	433.24455	467.29764	257.23359	240.20704	274.26014
5	521.30821	503.29764	504.28166	538.33476	328.30709	311.28054	345.33364
6	592.38171	574.37114	575.35516	609.40826	442.35001	425.32347	459.37656

Additional MS/MS fragments

m/z	Annotation
123.04406	a’

Recorded MS/MS spectra

pdf	Precursor	Co-eluting	Spider	Source	Author
Data	609.40826		T. clavipes	Spider Pharm, USA	Y. M. Forster
Data	305.20777		T. clavipes	Spider Pharm, USA	Y. M. Forster
Data	HDX		T. clavipes	Spider Pharm, USA	Y. M. Forster

References

Title	Reference	Spider	Name	Content	Link
Detection of new spider toxins from a Nephilengys borbonica venom gland using on-line µ-column HPLC continuous flow (FRIT) FAB LC/MS and MS/MS	Y. Itagaki, T. Fujita, H. Naoki, T. Yasuhara, M. Andriantsiferana, T. Nakajima, Nat. Toxins 1997, 5, 1-13	N. borbonica	NPTX 608	CID	Link
Mass spectrometric structure determination of spider toxins: Arginine-containing acylpolyamines from venoms of Brazilian garden spider Nephilengys cruentata	M. S. Palma, Y. Itagaki, T. Fujita, M. Hisada, H. Naoki, T. Nakajima, Nat. Toxins 1997, 5, 47-57	N. cruentata		MS/MS	Link
Structural characterization of a new acylpolyaminetoxin from the venom of Brazilian garden spider Nephilenys cruentata	M. S. Palma, Y. Itagaki, T. Fujita, H. Naoki, T. Nakajima, Toxicon 1998, 36, 485-493	N. cruentata	NPTX 608	Frit-FAB-MS	Link
Acylpolyamines: Mass spectrometric analytical methods for Araneidae spider acylpolyamines	Y. Itagaki , T. Nakajima , Toxin Rev. 2000, 19, 23-52	N. borbonica & N. cruentata	NPTX 608B	Review	Link
Study on the structure activity relationships of NPTX-594, a spider toxin belonging to the type-B acylpolyamine structure	T. Wakamiya, T. Kinoshita, Y. Hattori, Y. Yamaguchi, H. Naoki, G. Corzo, T. Nakajima, Bull. Chem. Soc. Jpn. 2004, 77, 331-340		NPTX 608 (3)	Synthesis, NMR, Activity-studies	Link
A natural combinatorial chemistry strategy in acylpolyamine toxins from Nephilinae orb-web spiders	M. S. Palma, T. Nakajima, Toxin Rev. 2005, 24, 209-234	div.	NPTX 608B	LC-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
Nephila clavata	Araneidae	2005 / M. S. Palma
Trichonephila clavipes	Araneidae	2020 / Y. M. Forster
Trichonephila inaurata madagascariensis	Araneidae	2005 / M. S. Palma
Nephilingis borbonica	Araneidae	1997 / Y. Itagaki
Nephilingis cruentata	Araneidae	1997 / M. S. Palma

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