Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	48332
Common Name:	Batatasin I
Systematic Name:	2,5,7-trimethoxyphenanthren-3-ol
RefMet Name:	Batatasin I
Synonyms:	[PubChem Synonyms]
Exact Mass:	284.1049 (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:	C17H16O4
InChIKey:	KGYHMWVRKYFQQR-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Phenanthrenes and derivatives
ClassyFire subclass:	Phenanthrols
ClassyFire direct parent:	Phenanthrols
SMILES:	COc1cc2ccc3cc(c(cc3c2c(c1)OC)O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442694
CHEBI ID:	2996
HMDB ID:	HMDB0038778
KEGG ID:	C10246
Chemspider ID:	391050
Plant Metabolite Hub(Pmhub):	MS000021489

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