RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137269
RefMet name	Hymatoxin A
Systematic name	methyl (1S,4aS,5aS,6R,10aS)-5',6'-dimethoxy-1-methyl-2'-oxo-spiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-indoline]-4-carboxylate
Synonyms	PubChem Synonyms
Exact mass	413.163399 (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	C20H29O7S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69100 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H30O7S/c1-17(9-10-26-28(23,24)25)7-8-20(22)13(12-17)11-14-15-18(2,16(21)27-14)5-4-6-19(15,20)3/h11,14-15,22H,4-10,12H2 ,1-3H3,(H,23,24,25)/p-1/t14-,15+,17-,18+,19+,20-/m1/s1
InChIKey	ITEVFNFZADKMQH-QBUATURESA-M	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@]1(CC[C@]2(C(=C[C@@H]3[C@H]4[C@](C)(CCC[C@]24C)C(=O)O3)C1)O)CCOS(=O)(=O)[O-] Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Naphthofurans
Sub Class	Naphthofurans
Distribution of Hymatoxin A 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 Hymatoxin A
External Links
Pubchem CID	442039
ChEBI ID	5822
KEGG ID	C09109
EPA CompTox	DTXCID10964225
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)