RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0157459
RefMet name	Calanolide A
Systematic name	(10R,11S,12S)-12-hydroxy-6,6,10,11-tetramethyl-4-propyl-11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one
Synonyms	PubChem Synonyms
Exact mass	370.178024 (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	C22H26O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	63971 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t1 1-,12-,18+/m1/s1
InChIKey	NIDRYBLTWYFCFV-FMTVUPSXSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCc1cc(=O)oc2c1c1c(C=CC(C)(C)O1)c1c2[C@H]([C@H](C)[C@@H](C)O1)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Flavonoids
Sub Class	Pyranocoumarins
Distribution of Calanolide A in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Calanolide A
External Links
Pubchem CID	64972
ChEBI ID	65552
KEGG ID	C09147
HMDB ID	HMDB0249535
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)