Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68948
Common Name:	ISOBRUCEIN A
Systematic Name:	(1S,7R,7aS)-1-[(1R)-2-carboxy-1-methyl-ethyl]-5-[[(1S,4S)-2,2-dimethyl-7-oxabicyclo[2.2.1]heptan-4-yl]methyl]-7-hydroxy-1,7a-dimethyl-6,7-dihydro-2H-indene-4-carboxylic acid
RefMet Name:	Isobrucein A
Synonyms:	CHEBI:5987; AC1L9BOS; C08769 [PubChem Synonyms]
Exact Mass:	522.2101 (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:	C26H34O11
InChIKey:	NTBOLWMPXFGUHO-VIXZCBGKSA-N
LIPID MAPS Category:	Prenol Lipids
LIPID MAPS mainclass:	Isoprenoids
LIPID MAPS subclass:	Other Isoprenoids
SMILES:	CC(C)CC(=O)O[C@@H]1C2[C@]34CO[C@@]2([C@H]([C@@H]([C@@H]4[C@]2(C)[C@@H](CC3OC1=O)C(=CC(=O)[C@H]2O)C)O)O)C(=O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701219
CHEBI ID:	5987
KEGG ID:	C08769
Plant Metabolite Hub(Pmhub):	MS000020176

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