Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51621
Common Name:	Phaseic acid
Systematic Name:	(2Z,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid;(7E,9Z)-(1R,5R,6S)-5,16-epoxy-6-hydroxy-3-oxo-5,6-dihydro-11-apo-beta-caroten-11-oic acid
RefMet Name:	Phaseic acid
Synonyms:	(-)-Phaseic acid [PubChem Synonyms]
Exact Mass:	280.1311 (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:	C15H20O5
InChIKey:	IZGYIFFQBZWOLJ-UUZREKTLSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C/C(=C/C(=O)O)/C=C/[C@@]1([C@]2(C)CC(=O)C[C@@]1(C)OC2)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281527
CHEBI ID:	28205
HMDB ID:	HMDB0302844
NP-MRD ID(NMR):	NP0007879
Plant Metabolite Hub(Pmhub):	MS000020956

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