RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153817
RefMet name	Clavulone I
Systematic name	methyl 4R,12S-diacetoxy-9-oxo-5Z,7E,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	2976 (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-NTJQXXRSSA-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 I 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 I
External Links
Pubchem CID	5282264
LIPID MAPS	LMFA03120001
ChEBI ID	34642
KEGG ID	C13810
EPA CompTox	DTXCID801070391
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)