RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153818
RefMet name	Clavulone IV
Systematic name	methyl 4R,12S-diacetoxy-9-oxo-5Z,7Z,10Z,13Z-prostatetraenoate-cyclo[8,12]
Synonyms	PubChem Synonyms
Sum Composition	FA 25:8;O5	View other entries in RefMet with this sum composition
Exact mass	446.230455 (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	C25H34O7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	2979 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,1 4-15,17H2,1-4H3/b10-9-,12-11-,22-13+/t21-,25-/m0/s1
InChIKey	QXSYLWTUKSQQCP-FKVRNRQVSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCC/C=C\C[C@@]1(C=CC(=O)/C/1=C\C=C/[C@@H](CCC(=O)OC)OC(=O)C)OC(=O)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	Clavulones
Distribution of Clavulone IV 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 Clavulone IV
External Links
Pubchem CID	5282267
LIPID MAPS	LMFA03120004
ChEBI ID	34645
KEGG ID	C13814
EPA CompTox	DTXCID801070391
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)