4-OH-IndAcAsn5ßAla43ßAla4ßAla4
General Description
| Name | Value |
|---|---|
| Level | S-4 / C-3 |
| Discovered | 1997 / N. borbonica |
| Synonym | NPTX 872 / NPTX 872A |
| Molecular formula | C₄₃H₇₆N₁₂O₇ |
| CAS | 195884-70-9 |
| SMILES | O=C(CC1=CNC2=C1C(O)=CC=C2)NC(CC(N)=O)C(NCCCCCNC(CCNCCCCNCCCNC(CCNCCCCNC(CCNCCCCN)=O)=O)=O)=O |
| InChI | InChI=1S/C43H76N12O7/c44-17-2-5-18-47-27-14-39(59)51-24-9-8-21-49-29-16-40(60)52-26-11-22-46-19-6-7-20-48-28-15-38(58)50-23-3-1-4-25-53-43(62)35(31-37(45)57)55-41(61)30-33-32-54-34-12-10-13-36(56)42(33)34/h10,12-13,32,35,46-49,54,56H,1-9,11,14-31,44H2,(H2,45,57)(H,50,58)(H,51,59)(H,52,60)(H,53,62)(H,55,61) |
| Precursor 1 [M+H]⁺ | 873.60327 |
| Precursor 2 [M+2H]²⁺ | 437.30527 |
| Precursor 3 | |
| HDX | 15 |
| Precursor HDX 1 [M(D₁₅)+D]⁺ | 889.70370 |
| Precursor HDX 2 [M(D₁₅)+2D]²⁺ | 445.85863 |
| 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 | 214.19139 | 197.16484 | 231.21794 |
| 4 | 515.29764 | 497.28708 | 498.27110 | 532.32419 | 285.22850 | 268.20195 | 302.25505 |
| 5 | 572.35549 | 554.34493 | 555.32894 | 589.38204 | 342.28635 | 325.25980 | 359.31290 |
| 6 | 643.39261 | 625.38204 | 626.36606 | 660.41916 | 413.35985 | 396.33330 | 430.38640 |
| 7 | 714.46611 | 696.45554 | 697.43956 | 731.49266 | 484.39696 | 467.37042 | 501.42351 |
| 8 | 785.50322 | 767.49266 | 768.47667 | 802.52977 | 569.48611 | 552.45957 | 586.51266 |
| 9 | 856.57672 | 838.56616 | 839.55017 | 873.60327 | 683.52904 | 666.50249 | 700.55559 |
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 872 | FAB-MS/MS (ns) | 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 | NPTX 872 | CID (ns) | Link |
| Acylpolyamines: Mass spectrometric analytical methods for Araneidae spider acylpolyamines | Y. Itagaki , T. Nakajima , Toxin Rev. 2000, 19, 23-52 | div. | NPTX 872A | 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 872A | LC-MS | Link |
Spider species
| Spider species | Family | Discovered |
|---|---|---|
| Nephila clavata | Araneidae | 1998 / M. Hisada |
| Nephilingis borbonica | Araneidae | 1997 / Y. Itagaki |
| Nephilingis cruentata | Araneidae | 1997 / M. S. Palma |