Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	2164
Common Name:	Rosilic acid
Systematic Name:	10-hydroxy-octadecanoic acid
RefMet Name:	Rosilic acid
Synonyms:	DL-10-hydroxy stearic acid [PubChem Synonyms]
Exact Mass:	300.2664 (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:	C18H36O3
InChIKey:	PAZZVPKITDJCPV-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Octadecanoids [FA02]
LIPID MAPS subclass:	Other Octadecanoids [FA0200]
SMILES:	CCCCCCCCC(CCCCCCCCC(=O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9561835
LIPID MAPS ID:	LMFA02000128
CHEBI ID:	143095
HMDB ID:	HMDB0037396
Chemspider ID:	7838048
Plant Metabolite Hub(Pmhub):	MS000017835

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