Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68236
Common Name:	Mukaadial
Systematic Name:	(1S,4S,4aS,8aS)-1,4-dihydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1,2-dicarbaldehyde
RefMet Name:	Mukaadial
Synonyms:	C09702; AC1L4L6L; CHEMBL455627 [PubChem Synonyms]
Exact Mass:	266.1518 (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:	C15H22O4
InChIKey:	AMHCJQBKGMEAAJ-NZBPQXDJSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Alcohols and polyols [C0000129]
ClassyFire direct parent:	Tertiary alcohols [C0001670]
SMILES:	CC1(C)CCC[C@@]2(C)[C@H]1[C@H](C=C(C=O)[C@@]2(C=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:	159088
CHEBI ID:	7016
KEGG ID:	C09702
Plant Metabolite Hub(Pmhub):	MS000020952

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