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2,5-(OH)₂-Bz3(OH)334Gu

General Description

NameValue
LevelS-2 / C-1
Discovered2008 / C. pastoralis
SynonymAPA 5
Molecular formulaC₂₁H₃₉N₇O₄
CAS1084610-58-1
SMILESO=C(C1=C(O)C=CC(O)=C1)NCCCN(O)CCCNCCCNCCCCNC(N)=N
InChIInChI=1S/C21H39N7O4/c22-21(23)27-12-2-1-8-24-9-3-10-25-11-4-14-28(32)15-5-13-26-20(31)18-16-17(29)6-7-19(18)30/h6-7,16,24-25,29-30,32H,1-5,8-15H2,(H,26,31)(H4,22,23,27)
Precursor 1 [M+H]⁺454.31363
Precursor 2 [M+2H]²⁺227.66045
Precursor 3
HDX10
Precursor HDX 1 [M(D₁₀)+D]⁺465.38267
Precursor HDX 2 [M(D₁₀)+2D]²⁺233.69811
Precursor HDX 3
Rt4.43
Rt HDX3.16

Calculated MS/MS fragments

#abctazytz
1194.08117176.07060177.05462227.10263114.1025797.07602131.12912
2267.13393249.12337250.10738284.16048171.16042154.13387188.18697
3324.19178306.18122307.16523341.21833228.21827211.19172261.23974
4395.26528377.25472378.23873454.31363301.27104284.24449318.29759

Additional MS/MS fragments

m/zAnnotation
137.02332a0

Recorded MS/MS spectra

pdfPrecursorCo-elutingSpiderSourceAuthor
Data454.31363E. agrestisFauna Laboratories Ltd., KAZY. M. Forster
DataHDXE. agrestisFauna Laboratories Ltd., KAZY. M. Forster

References

TitleReferenceSpiderNameContentLink
NMR-spectroscopic screening of spider venom reveals sulfated nucleosides as major components for the brown recluse and related speciesF. C. Schroeder, A. E. Taggi, M. Gronquist, R. U. Malik, J. B. Grant, T. Eisner, J. Meinwald, PNAS 2008, 105, 14283-14287C. pastoralisAPA 5NMR, ESI-MS/MSLink
Low molecular mass compounds in spider venomY. M. Forster, S. Bienz, L. Bigler, 2020, in preparationdiv.Link

Spider species

Spider speciesFamilyDiscovered
Coelotes pastoralisAgelenidae2008 / F. C. Schroeder
Eratigena agrestisAgelenidae2020 / Y. M. Forster

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