Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28231
Common Name:	Dihydrophaseic acid
Systematic Name:	(2Z,4E)-5-[(1R,3S,5R,8S)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]oct-8-yl]-3-methylpenta-2,4-dienoic acid
RefMet Name:	Dihydrophaseic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	282.1467 (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:	C15H22O5
InChIKey:	XIVFQYWMMJWUCD-VSTJRZLJSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C15 isoprenoids (sesquiterpenes) [PR0103]
LIPID MAPS level4class:	Cyclofarnesane sesquiterpenoids [LMPR010305]
MoNA MS spectra:	View MS spectra
SMILES:	C/C(=C/C(=O)O)/C=C/[C@@]1([C@]2(C)C[C@@H](C[C@@]1(C)OC2)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11988272
LIPID MAPS ID:	LMPR0103050005
CHEBI ID:	23757
HMDB ID:	HMDB0038660
KEGG ID:	C15971
Plant Metabolite Hub(Pmhub):	MS000024911

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