RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137320
RefMet name	Stigmatellin a
Systematic name	2-[(3S,4S,5S,6S,7E,9E,11E)-4,6-dimethoxy-3,5,11-trimethyl-trideca-7,9,11-trienyl]-8-hydroxy-5,7-dimethoxy-3-methyl-chromen-4-one
Synonyms	PubChem Synonyms
Exact mass	514.293055 (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	C30H42O7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69929 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C30H42O7/c1-10-18(2)13-11-12-14-22(33-6)21(5)29(36-9)19(3)15-16-23-20(4)27(31)26-24(34-7)17-25(35-8)28(32)30(26)37-23/h10 -14,17,19,21-22,29,32H,15-16H2,1-9H3/b13-11+,14-12+,18-10+/t19-,21+,22-,29-/m0/s1
InChIKey	UZHDGDDPOPDJGM-CVOZLMQJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C=C(\C)/C=C/C=C/[C@@H]([C@@H](C)[C@H]([C@@H](C)CCc1c(C)c(=O)c2c(cc(c(c2o1)O)OC)OC)OC)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Aromatic polyketides
Sub Class	Chromones
Distribution of Stigmatellin 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 Stigmatellin a
External Links
Pubchem CID	447884
ChEBI ID	32155
KEGG ID	C12148
MetaCyc ID	CPD0-1686
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)