Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68127
Common Name:	Joro spider toxin
Systematic Name:	(2S)-N-[5-[3-[4-(3-aminopropylamino)butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide
RefMet Name:	Joro spider toxin
Synonyms:	Joro toxin; Joro Spider Toxin 3; JSTX-3; AC1L3P2K [PubChem Synonyms]
Exact Mass:	565.3588 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C27H47N7O6
InChIKey:	SJLRBGDPTALRDM-QFIPXVFZSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:	Asparagine and derivatives [C0004312]
Massbank MS spectra:	View MS spectra
SMILES:	C(CCNC(=O)CCNCCCCNCCCN)CCNC(=O)[C@H](CC(=O)N)NC(=O)Cc1ccc(cc1O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	119582
CHEBI ID:	34802
KEGG ID:	C13931
Plant Metabolite Hub(Pmhub):	MS000023470

Calculated physicochemical properties (?):

Heavy Atoms:	40
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	23
van der Waals Molecular volume:	563.66 Å3 molecule-1
Toplogical Polar Sufrace Area:	220.93 Å2 molecule-1
Hydrogen Bond Donors:	9
Hydrogen Bond Acceptors:	6
logP:	1.38
Molar Refractivity:	156.29
Fraction sp3 Carbons:	0.63
sp3 Carbons:	17

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y