RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118422
RefMet name	Nerolidol
Systematic name	(3S)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
Synonyms	PubChem Synonyms
Exact mass	222.198365 (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	C15H26O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	28200 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m1/s1
InChIKey	FQTLCLSUCSAZDY-ATGUSINASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C[C@](C)(CC/C=C(\C)/CCC=C(C)C)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C15 isoprenoids
Distribution of Nerolidol 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 Nerolidol
External Links
Pubchem CID	5281525
LIPID MAPS	LMPR0103010005
ChEBI ID	7524
KEGG ID	C09704
HMDB ID	HMDB0041629
MetaCyc ID	CPD-12568
EPA CompTox	DTXCID602247
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)