Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28200
Common Name:	Nerolidol
Systematic Name:	(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
RefMet Name:	Nerolidol
Synonyms:	[PubChem Synonyms]
Exact Mass:	222.1984 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C15H26O
InChIKey:	FQTLCLSUCSAZDY-ATGUSINASA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C15 isoprenoids (sesquiterpenes) [PR0103]
LIPID MAPS level4class:	Acyclic farnesane sesquiterpenoids [LMPR010301]
SMILES:	C=C[C@](C)(CC/C=C(C)/CCC=C(C)C)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281525
LIPID MAPS ID:	LMPR0103010005
CHEBI ID:	59958
HMDB ID:	HMDB0041629
KEGG ID:	C09704
MetaCyc ID:	CPD-12568
EPA CompTox DB:	DTXCID602247
Plant Metabolite Hub(Pmhub):	MS000009992

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y