RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0204384
RefMet name	Phalloidin
Synonyms	PubChem Synonyms
Exact mass	774.300679 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C34H46N8O11S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	139790 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C34H46N8O11S/c1-14-26(46)40-24(16(3)44)30(50)38-21-12-54-32-23(18-7-5-6-8-19(18)39-32)25(31(51)37-20(28(48)35-14)10-34(4, 53)13-43)41-27(47)15(2)36-29(49)22-9-17(45)11-42(22)33(21)52/h5-8,14-17,20-22,24-25,39,43-45,53H,9-13H2,1-4H3,(H,35,48)(H,36,49)(H ,37,51)(H,38,50)(H,40,46)(H,41,47)/t14-,15-,16+,17-,20-,21+,22-,24-,25-,34+/m0/s1
InChIKey	MWJMKONRVQLRKE-UGZLBJHLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]2CSc3c(c4ccccc4[nH]3)[C@@H](C(=O)N[C@@H](C[C@](C)(CO)O)C(=O)N1)NC(=O)[C@H](C)NC(=O)[C@@H]1C[C@@H](CN1C2=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Oligopeptides
Distribution of Phalloidin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Phalloidin
External Links
Pubchem CID	44567139
ChEBI ID	8040
EPA CompTox	DTXCID1017254
ChEMBL DB	CHEMBL502682
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)