RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139133
RefMet name	Conocurvone
Systematic name	(3R)-7-hydroxy-8-[(3R)-9-[(3R)-7-hydroxy-3-methyl-3-(4-methylpent-3-enyl)-9,10-dioxo-benzo[f]chromen-8-yl]-3-methyl-3-(4-methylpent-3-enyl)-7,10-dioxo-benzo[f]chromen-8-yl]-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromene-9,10-dione
Synonyms	PubChem Synonyms
Exact mass	952.382265 (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	C60H56O11	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70399 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C60H56O11/c1-31(2)13-10-25-58(7)28-22-34-40(69-58)19-16-37-43(34)53(64)47(49-52(63)39-18-21-42-36(45(39)55(66)57(49)68)24 -30-60(9,71-42)27-12-15-33(5)6)46(50(37)61)48-51(62)38-17-20-41-35(44(38)54(65)56(48)67)23-29-59(8,70-41)26-11-14-32(3)4/h13-24,28 -30,62-63H,10-12,25-27H2,1-9H3/t58-,59-,60-/m1/s1
InChIKey	RHQKAXXTUCIZNS-UPMPAGDASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=CCC[C@]1(C)C=Cc2c(ccc3c2C(=O)C(=C(C2=C(c4ccc5c(C=C[C@@](C)(CCC=C(C)C)O5)c4C(=O)C2=O)O)C3=O)C2=C(c3ccc4c(C=C[C@@](C)(CCC=C(C)C)O4)c3C(=O)C2=O)O)O1)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Naphthopyrans
Sub Class	Naphthopyrans
Distribution of Conocurvone 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 Conocurvone
External Links
Pubchem CID	5281731
ChEBI ID	3861
KEGG ID	C10318
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)