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4-OH-IndAcAsn5ßAla4Arg

General Description

Name	Value
Level	S-4 / C-1
Discovered	1997 / N. cruentata
Synonym	NPTX 687 / NPTX 687D
Molecular formula	C₃₂H₅₃N₁₁O₆
CAS	—
SMILES	`O=C(NC(CC(N)=O)C(NCCCCCNC(CCNCCCCNC(C(N)CCCNC(N)=N)=O)=O)=O)CC1=CNC2=C1C(O)=CC=C2`
InChI	`InChI=1S/C32H53N11O6/c33-22(8-7-16-41-32(35)36)30(48)39-15-5-4-12-37-17-11-27(46)38-13-2-1-3-14-40-31(49)24(19-26(34)45)43-28(47)18-21-20-42-23-9-6-10-25(44)29(21)23/h6,9-10,20,22,24,37,42,44H,1-5,7-8,11-19,33H2,(H2,34,45)(H,38,46)(H,39,48)(H,40,49)(H,43,47)(H4,35,36,41)`

Precursor 1 [M+H]⁺	688.42530
Precursor 2 [M+2H]²⁺	344.71629
Precursor 3

HDX	15
Precursor HDX 1 [M(D₁₅)+D]⁺	704.52573
Precursor HDX 2 [M(D₁₅)+2D]²⁺	353.26964
Precursor HDX 3

Rt	10.89
Rt HDX	9.55

Calculated MS/MS fragments

#	a	b	c	ta	z	y	tz
1	288.09788	270.08732	271.07133	305.12443	228.18189	211.15534	245.20844
2	373.18703	355.17647	356.16048	390.21358	299.21900	282.19245	316.24555
3	444.22415	426.21358	427.19760	461.25069	384.30815	367.28160	401.33470
4	515.29764	497.28708	498.27110	688.42530	498.35108	481.32453	515.37763

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	688.42530		T. clavipes	Spider Pharm, USA	Y. M. Forster
Data	344.71629		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
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	NPTX 687	FAB-MS/MS	Link
Structures of spider toxins: Hydroxyindole-3-acetylpolyamines and a new generalized structure of type-E compounds obtained from the venom of the Joro spider, Nephila clavata	M. Hisada, T. Fujita, H. Naoki, Y. Itagaki, H. Irie, M. Miyashita, T. Nakajima, Toxicon 1998, 36, 1115-1125	N. clavata	NPTX 687	CID (ns)	Link
Acylpolyamines: Mass spectrometric analytical methods for Araneidae spider acylpolyamines	Y. Itagaki , T. Nakajima , Toxin Rev. 2000, 19, 23-52	N. clavata & N. cruentata	NPTX 687	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	N. clavata & N. madagascariensis	NPTX 687D	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	1998 / M. Hisada
Trichonephila clavipes	Araneidae	2020 / Y. M. Forster
Trichonephila inaurata madagascariensis	Araneidae	2005 / M. S. Palma
Nephilingis cruentata	Araneidae	1997 / M. S. Palma

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