RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0046928
RefMet name	Melampodinin
Systematic name	[(3aS,4S,6E,9S,10Z,11aR)-9-acetoxy-5-hydroxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
Synonyms	PubChem Synonyms
Exact mass	522.173730 (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	C25H30O12	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70871 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C25H30O12/c1-10-8-16-18(11(2)22(28)36-16)21(37-24(30)25(6,31)12(3)33-13(4)26)20(34-14(5)27)15(23(29)32-7)9-17-19(10)35-17 /h8-9,12,16-21,31H,2H2,1,3-7H3/b10-8+,15-9+/t12-,16+,17+,18-,19-,20-,21-,25+/m0/s1
InChIKey	MMVDOOAKJHDAMB-FINAXWQVSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C/1=C\[C@@H]2[C@H](C(=C)C(=O)O2)[C@@H]([C@H](/C(=C\[C@@H]2[C@H]1O2)/C(=O)OC)OC(=O)C)OC(=O)[C@@](C)([C@H](C)OC(=O)C)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C15 isoprenoids
Distribution of Melampodinin 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 Melampodinin
External Links
Pubchem CID	11953936
ChEBI ID	6726
KEGG ID	C09501
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)