Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69344
Common Name:	Euglobal-Ia1
Systematic Name:	(8aR,9R,10aR)-1,3-dihydroxy-9-isobutyl-7-isopropyl-10a-methyl-7,8,8a,9-tetrahydroxanthene-2,4-dicarbaldehyde
RefMet Name:	Euglobal Ia-1
Synonyms:	AC1L9CZE; C09927 [PubChem Synonyms]
Exact Mass:	386.2093 (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:	C23H30O5
InChIKey:	GCAXPYWXIWWHHT-BRDGIPKGSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzopyrans [C0000123]
ClassyFire subclass:	1-benzopyrans [C0003410]
ClassyFire direct parent:	Xanthenes [C0000200]
SMILES:	CC(C)C[C@@H]1C2CC(C=C[C@@]2(C)Oc2c(C=O)c(c(C=O)c(c12)O)O)C(C)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701397
HMDB ID:	HMDB0030032
KEGG ID:	C09927
EPA CompTox DB:	DTXCID80964338
Plant Metabolite Hub(Pmhub):	MS000021348

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