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4-OH-IndAcAsn5ßAla3ßAla4ßAla4

General Description

Name	Value
Level	S-3 / C-1
Discovered	1998 / N. clavata
Synonym	NPTX 801E
Molecular formula	C₃₉H₆₇N₁₁O₇
CAS	119613-48-8
SMILES	`O=C(NC(CC(N)=O)C(NCCCCCNC(CCNCCCNC(CCNCCCCNC(CCNCCCCN)=O)=O)=O)=O)CC1=CNC2=C1C(O)=CC=C2`
InChI	`InChI=1S/C39H67N11O7/c40-15-2-5-16-42-23-12-35(54)46-20-7-6-17-43-24-13-36(55)47-22-9-18-44-25-14-34(53)45-19-3-1-4-21-48-39(57)31(27-33(41)52)50-37(56)26-29-28-49-30-10-8-11-32(51)38(29)30/h8,10-11,28,31,42-44,49,51H,1-7,9,12-27,40H2,(H2,41,52)(H,45,53)(H,46,54)(H,47,55)(H,48,57)(H,50,56)`

Precursor 1 [M+H]⁺	802.52977
Precursor 2 [M+2H]²⁺	401.76852
Precursor 3

HDX	14
Precursor HDX 1 [M(D₁₄)+D]⁺	817.62392
Precursor HDX 2 [M(D₁₄)+2D]²⁺	409.81874
Precursor HDX 3

Rt	10.12
Rt HDX	8.79

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	373.18703	355.17647	356.16048	390.21358	143.11789	126.09134	160.14444
3	444.22415	426.21358	427.19760	461.25069	214.19139	197.16484	231.21794
4	501.28199	483.27143	484.25545	518.30854	285.22850	268.20195	302.25505
5	572.31911	554.30854	555.29256	589.34566	342.28635	325.25980	359.31290
6	643.39261	625.38204	626.36606	660.41916	413.32347	396.29692	430.35001
7	714.42972	696.41916	697.40317	731.45627	498.41261	481.38607	515.43916
8	785.50322	767.49266	768.47667	802.52977	612.45554	595.42899	629.48209

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	802.52977		T. clavipes	Spider Pharm, USA	Y. M. Forster
Data	401.76852		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
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 801E	FAB-MS/MS	Link
Acylpolyamines: Mass spectrometric analytical methods for Araneidae spider acylpolyamines	Y. Itagaki , T. Nakajima , Toxin Rev. 2000, 19, 23-52	N. clavata	NPTX 801E	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 801E	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	1997 / M. Hisada
Trichonephila clavipes	Araneidae	2020 / Y. M. Forster
Trichonephila inaurata madagascariensis	Araneidae	2005 / M. S. Palma
Nephilingis borbonica	Araneidae	2005 / M. S. Palma
Nephilingis cruentata	Araneidae	2005 / M. S. Palma

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