4-OH-IndAcAsn5ßAla4
General Description
| Name | Value |
|---|---|
| Level | S-4 / C-3 |
| Discovered | 1997 / N. borbonica |
| Synonym | NPTX 531 / NPTX 531D |
| Molecular formula | C₂₆H₄₁N₇O₅ |
| CAS | — |
| SMILES | O=C(NC(CC(N)=O)C(NCCCCCNC(CCNCCCCN)=O)=O)CC1=CNC2=C1C(O)=CC=C2 |
| InChI | InChI=1S/C26H41N7O5/c27-10-2-5-11-29-14-9-23(36)30-12-3-1-4-13-31-26(38)20(16-22(28)35)33-24(37)15-18-17-32-19-7-6-8-21(34)25(18)19/h6-8,17,20,29,32,34H,1-5,9-16,27H2,(H2,28,35)(H,30,36)(H,31,38)(H,33,37) |
| Precursor 1 [M+H]⁺ | 532.32419 |
| Precursor 2 [M+2H]²⁺ | 266.66574 |
| Precursor 3 | |
| HDX | 10 |
| Precursor HDX 1 [M(D₁₀)+D]⁺ | 543.39324 |
| Precursor HDX 2 [M(D₁₀)+2D]²⁺ | 272.70340 |
| Precursor HDX 3 | |
| Rt | |
| Rt HDX |
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 | 228.20704 | 211.18049 | 245.23359 |
| 4 | 515.29764 | 497.28708 | 498.27110 | 532.32419 | 342.24997 | 325.22342 | 359.27652 |
Additional MS/MS fragments
| m/z | Annotation |
|---|---|
| 146.06004 | a’ |
| 174.05495 | a0 |
Recorded MS/MS spectra
| Precursor | Co-eluting | Spider | Source | Author | |
|---|---|---|---|---|---|
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 531 | 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 | |
| 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 | CID (ns) | 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 531D | 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 531D | LC-MS | Link |
Spider species
| Spider species | Family | Discovered |
|---|---|---|
| Nephila clavata | Araneidae | 1998 / M. Hisada |
| Trichonephila inaurata madagascariensis | Araneidae | 2005 / M. S. Palma |
| Nephilingis borbonica | Araneidae | 1997 / Y. Itagaki |
| Nephilingis cruentata | Araneidae | 1997 / M. S. Palma |