RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118492
RefMet name	Sergeolide
Systematic name	2-(2,4-dichlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
Synonyms	PubChem Synonyms
Exact mass	504.163165 (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	C25H28O11	View other entries in RefMet with this formula
Molecular descriptors
Molfile	68188 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C25H28O11/c1-9-11-5-15(27)35-13(11)7-23(3)12(9)6-14-24-8-33-25(22(31)32-4,20(29)16(28)18(23)24)19(24)17(21(30)36-14)34-10 (2)26/h5,7,9,12,14,16-20,28-29H,6,8H2,1-4H3/t9-,12+,14-,16-,17-,18-,19-,20+,23+,24-,25+/m1/s1
InChIKey	ZZKFDOQILIXHHH-OKNMSMBGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]1C2=CC(=O)OC2=C[C@@]2(C)[C@H]1C[C@@H]1[C@]34CO[C@@]([C@@H]4[C@H](C(=O)O1)OC(=O)C)([C@H]([C@@H]([C@H]23)O)O)C(=O)OC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C30 isoprenoids
Distribution of Sergeolide in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Sergeolide
External Links
Pubchem CID	134025
ChEBI ID	9115
KEGG ID	C08782
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)