Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68901
Common Name:	Delcorine
Systematic Name:	(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromenylium-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
RefMet Name:	Delcorine
Synonyms:	Prestwick3_000664; SureCN4281363; BSPBio_000727; MLS002153941; BPBio1_000801 [PubChem Synonyms]
Exact Mass:	479.2883 (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:	C26H41NO7
InChIKey:	XTLROSDJDZHIIK-UUTDZKKNSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
MoNA MS spectra:	View MS spectra
SMILES:	CCN1C[C@@]2(CC[C@@H]([C@@]34C5CC6[C@H](C[C@@]7(C5[C@H]6OC)[C@@]([C@H](C23)O)(C14)OCO7)OC)OC)COC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701198
KEGG ID:	C08675
EPA CompTox DB:	DTXCID60964134
Plant Metabolite Hub(Pmhub):	MS000020102

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