venoMS

Navigation :

4-OH-IndAcAsn5ßAla3ßAla4ßAla4ßAla4

General Description

Name	Value
Level	S-4 / C-3
Discovered	1998 / N. clavata
Synonym	NPTX 943E
Molecular formula	C₄₆H₈₁N₁₃O₈
CAS	—
SMILES	`O=C(NC(CC(N)=O)C(NCCCCCNC(CCNCCCNC(CCNCCCCNC(CCNCCCCNC(CCNCCCCN)=O)=O)=O)=O)=O)CC1=CNC2=C1C(O)=CC=C2`
InChI	`InChI=1S/C46H81N13O8/c47-18-2-5-19-49-28-14-41(63)54-24-8-6-20-50-29-15-42(64)55-25-9-7-21-51-30-16-43(65)56-27-11-22-52-31-17-40(62)53-23-3-1-4-26-57-46(67)37(33-39(48)61)59-44(66)32-35-34-58-36-12-10-13-38(60)45(35)36/h10,12-13,34,37,49-52,58,60H,1-9,11,14-33,47H2,(H2,48,61)(H,53,62)(H,54,63)(H,55,64)(H,56,65)(H,57,67)(H,59,66)`

Precursor 1 [M+H]⁺	944.64038
Precursor 2 [M+2H]²⁺	472.82383
Precursor 3

HDX	16
Precursor HDX 1 [M(D₁₆)+D]⁺	961.74709
Precursor HDX 2 [M(D₁₆)+2D]²⁺	481.88032
Precursor HDX 3

Rt	10.25
Rt HDX	8.96

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	356.30200	339.27545	373.32855
6	643.39261	625.38204	626.36606	660.41916	427.33912	410.31257	444.36566
7	714.42972	696.41916	697.40317	731.45627	484.39696	467.37042	501.42351
8	785.50322	767.49266	768.47667	802.52977	555.43408	538.40753	572.46063
9	856.54033	838.52977	839.51379	873.56688	640.52323	623.49668	657.54978
10	927.61383	909.60327	910.58728	944.64038	754.56616	737.53961	771.59270

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	944.64038		T. clavipes	Spider Pharm, USA	Y. M. Forster
Data	472.82383		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		NMR (ns),CID (ns)	Link
Acylpolyamines: Mass spectrometric analytical methods for Araneidae spider acylpolyamines	Y. Itagaki , T. Nakajima , Toxin Rev. 2000, 19, 23-52	N. clavata	NPTX 943E	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 943E	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
Nephilingis borbonica	Araneidae	2005 / M. S. Palma
Nephilingis cruentata	Araneidae	2005 / M. S. Palma

Comments