RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118392
RefMet name	Bruceantinol
Systematic name	4-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-prop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carboxylic acid
Synonyms	PubChem Synonyms
Exact mass	606.231245 (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	C30H38O13	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70197 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C30H38O13/c1-12(27(4,5)43-14(3)31)8-18(33)42-21-23-29-11-40-30(23,26(38)39-7)24(36)20(35)22(29)28(6)10-16(32)19(34)13(2)1 5(28)9-17(29)41-25(21)37/h8,15,17,20-24,34-36H,9-11H2,1-7H3/b12-8+/t15-,17+,20+,21+,22+,23+,24-,28-,29+,30-/m0/s1
InChIKey	SREUSBYRKOPNJK-AJPRWBMOSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C(=C\C(=O)O[C@@H]1[C@@H]2[C@]34CO[C@@]2([C@H]([C@@H]([C@@H]4[C@@]2(C)CC(=O)C(=C(C)[C@@H]2C[C@H]3OC1=O)O)O)O)C(=O)OC)/C(C)(C)OC(=O)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C30 isoprenoids
Distribution of Bruceantinol 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 Bruceantinol
External Links
Pubchem CID	5281305
ChEBI ID	3189
KEGG ID	C08750
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)