RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0047976
RefMet name	Militarinone B
Systematic name	(3E)-5-[hydroxy-(4-hydroxyphenyl)methyl]-3-[(2E,4E,6E,8R,10R)-1-hydroxy-6,8,10-trimethyl-dodeca-2,4,6-trienylidene]pyrrolidine-2,4-dione
Synonyms	PubChem Synonyms
Exact mass	439.235873 (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	C26H33NO5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	71323 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C26H33NO5/c1-5-16(2)14-18(4)15-17(3)8-6-7-9-21(29)22-25(31)23(27-26(22)32)24(30)19-10-12-20(28)13-11-19/h6-13,15-16,18,23 -24,28-30H,5,14H2,1-4H3,(H,27,32)/b8-6+,9-7+,17-15+,22-21+/t16-,18-,23?,24?/m1/s1
InChIKey	NKHVQSJVSMTQID-YNUTZCEOSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC[C@@H](C)C[C@@H](C)/C=C(\C)/C=C/C=C/C(=C\1/C(=O)C(C(c2ccc(cc2)O)O)NC1=O)/O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C10 isoprenoids
Distribution of Militarinone B 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 Militarinone B
External Links
Pubchem CID	54691340
ChEBI ID	70184
KEGG ID	C12334
NPAtlas DB	NP017821
Spectral data for Militarinone B standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)