RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0202888
RefMet name	Gliocladic acid
Systematic name	(E)-2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid
Synonyms	PubChem Synonyms
Exact mass	254.15181 (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	C14H22O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	117302 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C14H22O4/c1-9(2)13-4-3-10(7-15)5-11(13)6-12(8-16)14(17)18/h5-6,9,11,13,15-16H,3-4,7-8H2,1-2H3,(H,17,18)/b12-6+/t11-,13-/m 1/s1
InChIKey	SLVSUVFUFJKMCV-URFGDBDFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)[C@H]1CCC(=C[C@@H]1/C=C(CO)/C(=O)O)CO Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C10 isoprenoids
Distribution of Gliocladic acid 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 Gliocladic acid
External Links
Pubchem CID	26495249
ChEBI ID	181498
NPAtlas DB	NPA001939
Spectral data for Gliocladic acid standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)