RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137450
RefMet name	3,16-Dideoxymexicanolide-3alpha-diol
Systematic name	methyl2-[(1S,5S,6R,13S,14R,16S)-6-(furan-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
Synonyms	PubChem Synonyms
Exact mass	472.246105 (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	C27H36O7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	72020 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H36O7/c1-25(2)19(12-20(28)32-5)27(4)17-6-8-26(3)18(15(17)10-16(22(25)30)23(27)31)11-21(29)34-24(26)14-7-9-33-13-14/h7, 9,13,16-17,19,21-22,24,29-30H,6,8,10-12H2,1-5H3/t16-,17?,19-,21?,22+,24-,26-,27-/m0/s1
InChIKey	CNSUXOYAIZBGRY-UPGCXNCJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC1(C)[C@H](CC(=O)OC)[C@]2(C)C3CC[C@@]4(C)C(=C3C[C@@H]([C@H]1O)C2=O)CC(O)O[C@H]4c1ccoc1 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Naphthopyrans
Sub Class	Naphthopyrans
Distribution of 3,16-Dideoxymexicanolide-3alpha-diol 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 3,16-Dideoxymexicanolide-3alpha-diol
External Links
Pubchem CID	73351287
ChEBI ID	166556
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)