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4-OH-IndAcAsn433ßAla4

General Description

Name	Value
Level	S-3 / C-1
Discovered	1997 / N. borbonica
Synonym	NPTX 631 / NPTX 631B
Molecular formula	C₃₁H₅₃N₉O₅
CAS	195884-65-2
SMILES	`O=C(CC1=CNC2=C1C(O)=CC=C2)NC(CC(N)=O)C(NCCCCNCCCNCCCNC(CCNCCCCN)=O)=O`
InChI	`InChI=1S/C31H53N9O5/c32-11-1-2-12-36-19-10-28(43)37-18-7-16-35-15-6-14-34-13-3-4-17-38-31(45)25(21-27(33)42)40-29(44)20-23-22-39-24-8-5-9-26(41)30(23)24/h5,8-9,22,25,34-36,39,41H,1-4,6-7,10-21,32H2,(H2,33,42)(H,37,43)(H,38,45)(H,40,44)`

Precursor 1 [M+H]⁺	632.42424
Precursor 2 [M+2H]²⁺	316.71576
Precursor 3

HDX	12
Precursor HDX 1 [M(D₁₂)+D]⁺	645.50584
Precursor HDX 2 [M(D₁₂)+2D]²⁺	323.75970
Precursor HDX 3

Rt	5.86
Rt HDX	4.70

Calculated MS/MS fragments

#	a	b	c	ta	z	y	tz
1	288.09788	270.08732	271.07133	305.12443	72.08078	55.05423	89.10732
2	359.17138	341.16082	342.14483	376.19793	143.11789	126.09134	160.14444
3	416.22923	398.21867	399.20268	433.25578	200.17574	183.14919	217.20229
4	473.28708	455.27652	456.26053	490.31363	257.23359	240.20704	274.26014
5	544.32419	526.31363	527.29764	561.35074	328.30709	311.28054	345.33364
6	615.39769	597.38713	598.37114	632.42424	442.35001	425.32347	459.37656

Additional MS/MS fragments

m/z	Annotation
146.06004	a’
174.05495	a0

Recorded MS/MS spectra

pdf	Precursor	Co-eluting	Spider	Source	Author
Data	632.42424		T. clavipes	Spider Pharm, USA	Y. M. Forster
Data	316.71576		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 631	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	NPTX 631B	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 631B	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
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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