Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35083
Common Name:	Jurubine
Systematic Name:	3beta-amino-26-O-[beta-D-glucopyranosyl]-25R-furostan-22alpha,26-diol
Synonyms:	[PubChem Synonyms]
Exact Mass:	595.4084 (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:	C33H57NO8
InChIKey:	YEWUMIMAJWFDQG-WILLDVSMSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Other Sterol lipids [ST00]
SMILES:	C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](N)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	52931419
LIPID MAPS ID:	LMST01070002
Plant Metabolite Hub(Pmhub):	MS000095653

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