RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118432
RefMet name	Bilobalide
Systematic name	(3aS,8R,8aS,9R,10aS)-9-tert-butyl-8,9-dihydroxydihydro-9H-furo[2,3-b]furo[3',2':2,3]cyclopenta[1,2-c]furan-2,4,7(3H,8H)-trione
Synonyms	PubChem Synonyms
Exact mass	326.100168 (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	C15H18O8	View other entries in RefMet with this formula
Molecular descriptors
Molfile	53009 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13 -,14+,15+/m0/s1
InChIKey	MOLPUWBMSBJXER-YDGSQGCISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)(C)[C@@]1(C[C@H]2[C@@]3(CC(=O)O2)C(=O)O[C@H]2[C@@]13[C@H](C(=O)O2)O)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 Bilobalide 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 Bilobalide
External Links
Pubchem CID	73581
ChEBI ID	3103
KEGG ID	C07605
HMDB ID	HMDB0036735
EPA CompTox	DTXCID901318732
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)