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2,4-(OH)₂-PhAcOrnAsn5ßAla4ßAla4ßAla4
General Description
| Name | Value |
|---|
| Level | S-4 / C-3 |
| Discovered | 2005 / N. clavata |
| Synonym | NPTX 906G |
| Molecular formula | C₄₃H₇₈N₁₂O₉ |
| CAS | — |
| SMILES | O=C(NC(CCCN)C(NC(CC(N)=O)C(NCCCCCNC(CCNCCCCNC(CCNCCCCNC(CCNCCCCN)=O)=O)=O)=O)=O)CC1=CC=C(O)C=C1O |
| InChI | InChI=1S/C43H78N12O9/c44-17-2-5-19-47-26-14-39(60)51-23-8-7-21-49-28-16-40(61)52-24-9-6-20-48-27-15-38(59)50-22-3-1-4-25-53-42(63)35(31-37(46)58)55-43(64)34(11-10-18-45)54-41(62)29-32-12-13-33(56)30-36(32)57/h12-13,30,34-35,47-49,56-57H,1-11,14-29,31,44-45H2,(H2,46,58)(H,50,59)(H,51,60)(H,52,61)(H,53,63)(H,54,62)(H,55,64) |
| |
| Precursor 1 [M+H]⁺ | 907.60875 |
| Precursor 2 [M+2H]²⁺ | 454.30801 |
| Precursor 3 | |
| |
| HDX | 17 |
| Precursor HDX 1 [M(D₁₇)+D]⁺ | 925.72173 |
| Precursor HDX 2 [M(D₁₇)+2D]²⁺ | 463.86764 |
| Precursor HDX 3 | |
| |
| Rt | |
| Rt HDX | |
Calculated MS/MS fragments
| # | a | b | c | ta | z | y | tz |
|---|
| 1 | 265.11828 | 247.10772 | 248.09173 | 282.14483 | 72.08078 | 55.05423 | 89.10732 |
| 2 | 379.16121 | 361.15065 | 362.13466 | 396.18776 | 143.11789 | 126.09134 | 160.14444 |
| 3 | 464.25036 | 446.23980 | 447.22381 | 481.27691 | 214.19139 | 197.16484 | 231.21794 |
| 4 | 535.28747 | 517.27691 | 518.26092 | 552.31402 | 285.22850 | 268.20195 | 302.25505 |
| 5 | 606.36097 | 588.35041 | 589.33442 | 623.38752 | 356.30200 | 339.27545 | 373.32855 |
| 6 | 677.39809 | 659.38752 | 660.37154 | 694.42464 | 427.33912 | 410.31257 | 444.36566 |
| 7 | 748.47159 | 730.46102 | 731.44504 | 765.49814 | 512.42827 | 495.40172 | 529.45481 |
| 8 | 819.50870 | 801.49814 | 802.48215 | 836.53525 | 626.47119 | 609.44464 | 643.49774 |
| 9 | 890.58220 | 872.57163 | 873.55565 | 907.60875 | 740.55051 | 723.52396 | 757.57705 |
Additional MS/MS fragments
Recorded MS/MS spectra
| pdf | Precursor | Co-eluting | Spider | Source | Author |
|---|
| | | | | |
References
| Title | Reference | Spider | Name | Content | 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 | NPTX 906G | LC-MS | Link |
Spider species
| Spider species | Family | Discovered |
|---|
| Nephila clavata | Araneidae | 2005 / M. S. Palma |