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4-OH-IndAcAsn433ßAla4ßAla4

General Description

Name	Value
Level	S-3 / C-1
Discovered	1997 / N. borbonica
Synonym	NPTX 773 / NPTX 773B
Molecular formula	C₃₈H₆₇N₁₁O₆
CAS	195884-67-4
SMILES	`O=C(NC(CC(N)=O)C(NCCCCNC(CCNCCCNC(CCNCCCCNC(CCNCCCCNC(CCNCCCCN)=O)=O)=O)=O)=O)CC1=CNC2=C1C(O)=CC=C2`
InChI	`InChI=1S/C45H79N13O8/c46-17-1-2-18-48-27-13-39(61)52-22-5-3-19-49-28-14-40(62)53-23-6-4-20-50-29-15-42(64)55-26-10-21-51-30-16-41(63)54-24-7-8-25-56-45(66)36(32-38(47)60)58-43(65)31-34-33-57-35-11-9-12-37(59)44(34)35/h9,11-12,33,36,48-51,57,59H,1-8,10,13-32,46H2,(H2,47,60)(H,52,61)(H,53,62)(H,54,63)(H,55,64)(H,56,66)(H,58,65)`

Precursor 1 [M+H]⁺	774.53486
Precursor 2 [M+2H]²⁺	387.77107
Precursor 3

HDX	14
Precursor HDX 1 [M(D₁₄)+D]⁺	789.62901
Precursor HDX 2 [M(D₁₄)+2D]²⁺	395.82128
Precursor HDX 3

Rt	6.63
Rt HDX	5.37

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	214.19139	197.16484	231.21794
4	473.28708	455.27652	456.26053	490.31363	285.22850	268.20195	302.25505
5	544.32419	526.31363	527.29764	561.35074	342.28635	325.25980	359.31290
6	615.39769	597.38713	598.37114	632.42424	399.34420	382.31765	416.37075
7	686.43481	668.42424	669.40826	703.46136	470.41770	453.39115	487.44425
8	757.50831	739.49774	740.48176	774.53486	584.46063	567.43408	601.48718

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	774.53486		T. clavipes	Spider Pharm, USA	Y. M. Forster
Data	387.77107		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 773	FAB-MS/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 773B	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 733B	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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