RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0002237
RefMet name	Grayanotoxin I
Systematic name	(14R)-3beta,5,6beta,10,16-pentahydroxygrayanotoxan-14-yl acetate
Synonyms	PubChem Synonyms
Exact mass	412.246104 (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	C22H36O7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	53209 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2, 1-5H3/t12-,13+,14+,15+,16-,17-,19-,20-,21+,22+/m1/s1
InChIKey	NXCYBYJXCJWMRY-VGBBEZPXSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=O)O[C@@H]1[C@H]2CC[C@H]3[C@](C)([C@@H]4C[C@@H](C(C)(C)[C@]4([C@@H](C[C@@]13C[C@@]2(C)O)O)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C20 isoprenoids
Distribution of Grayanotoxin I 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 Grayanotoxin I
External Links
Pubchem CID	9548612
LIPID MAPS	LMPR0104180005
ChEBI ID	5542
KEGG ID	C09103
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)