RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118075
RefMet name	ML 236A
Systematic name	(4R,6R)-6-[2-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-tetrahydropyran-2-one
Synonyms	PubChem Synonyms
Exact mass	306.183110 (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	C18H26O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68318 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3/t11-,13 +,14+,15-,16-,18?/m0/s1
InChIKey	WWSNTLOVYSRDEL-FBWQAJLLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H]1C=CC2=CCC[C@@H](C2[C@H]1CC[C@@H]1C[C@H](CC(=O)O1)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Delta valerolactones
Sub Class	Delta valerolactones
Distribution of ML 236A in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting ML 236A
External Links
Pubchem CID	118701121
ChEBI ID	182909
KEGG ID	C14183
EPA CompTox	DTXCID10221421
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)