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2,4-(OH)₂-PhAcAsn433ßAla4ßAla4

General Description

Name	Value
Level	S-3 / C-1
Discovered	1997 / N. borbonica
Synonym	NPTX 750 / NPTX 750B
Molecular formula	C₃₆H₆₆N₁₀O₇
CAS	—
SMILES	`O=C(CC1=CC=C(O)C=C1O)NC(CC(N)=O)C(NCCCCNCCCNCCCNC(CCNCCCCNC(CCNCCCCN)=O)=O)=O`
InChI	`InChI=1S/C36H66N10O7/c37-13-1-2-14-41-23-11-33(50)43-20-5-3-16-42-24-12-34(51)44-22-8-19-40-18-7-17-39-15-4-6-21-45-36(53)30(27-32(38)49)46-35(52)25-28-9-10-29(47)26-31(28)48/h9-10,26,30,39-42,47-48H,1-8,11-25,27,37H2,(H2,38,49)(H,43,50)(H,44,51)(H,45,53)(H,46,52)`

Precursor 1 [M+H]⁺	751.51887
Precursor 2 [M+2H]²⁺	376.26307
Precursor 3

HDX	14
Precursor HDX 1 [M(D₁₄)+D]⁺	766.61302
Precursor HDX 2 [M(D₁₄)+2D]²⁺	384.31329
Precursor HDX 3

Rt	4.51
Rt HDX	3.43

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	214.19139	197.16484	231.21794
4	450.27110	432.26053	433.24455	467.29764	285.22850	268.20195	302.25505
5	521.30821	503.29764	504.28166	538.33476	342.28635	325.25980	359.31290
6	592.38171	574.37114	575.35516	609.40826	399.34420	382.31765	416.37075
7	663.41882	645.40826	646.39227	680.44537	470.41770	453.39115	487.44425
8	734.49232	716.48176	717.46577	751.51887	584.46063	567.43408	601.48718

Additional MS/MS fragments

m/z	Annotation
123.04406	a’

Recorded MS/MS spectra

pdf	Precursor	Co-eluting	Spider	Source	Author
Data	751.51887		T. clavipes	Spider Pharm, USA	Y. M. Forster
Data	376.26307		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 750	LC-FAB-MS	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
Acylpolyamines: Mass spectrometric analytical methods for Araneidae spider acylpolyamines	Y. Itagaki , T. Nakajima , Toxin Rev. 2000, 19, 23-52	N. borbonica & N. cruentata	NPTX 750B	Review	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 750B	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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