RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135002
RefMet name	Dihomo-PGI2
Systematic name	6,9S-epoxy-11R,15S-dihydoxy-5Z,13E-1a,1b-dihomo-prostadienoic acid
Synonyms	PubChem Synonyms
Sum Composition	FA 22:4;O3	View other entries in RefMet with this sum composition
Exact mass	380.256275 (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	C22H36O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	2534 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C22H36O5/c1-2-3-6-9-16(23)12-13-18-19-14-17(27-21(19)15-20(18)24)10-7-4-5-8-11-22(25)26/h10,12-13,16,18-21,23-24H,2-9,11, 14-15H2,1H3,(H,25,26)/b13-12+,17-10-/t16-,18+,19+,20+,21-/m0/s1
InChIKey	ITVMMMCBRSJVKT-HSGSPTTCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCCCC[C@@H](/C=C/[C@@H]1[C@H]2C/C(=C/CCCCCC(=O)O)/O[C@H]2C[C@H]1O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Eicosanoids
Sub Class	Prostaglandins
Distribution of Dihomo-PGI2 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 Dihomo-PGI2
External Links
Pubchem CID	42607297
LIPID MAPS	LMFA03010195
ChEBI ID	165328
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)