Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69010
Common Name:	Cimicifugoside
Systematic Name:	(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-12a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,8a,9,10,12,14,14a-dodecahydro-1H-picen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid
RefMet Name:	Cimicifugoside
Synonyms:	AC1L9BWW; C08935; AKOS015897138; I07-0299 [PubChem Synonyms]
Exact Mass:	674.3666 (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:	C37H54O11
InChIKey:	XUJMHSCMPCZWOV-UJAIUVFWSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Sterols [ST01]
LIPID MAPS subclass:	Cycloartanols and derivatives [ST0110]
SMILES:	C[C@@H]1CC2(C3C(C)(C(O)O2)O3)O[C@H]2C[C@@]3(C)C4=CC[C@H]5C(C)(C)[C@H](CC[C@]65C[C@@]46C[C@H]([C@]3(C)[C@@H]12)OC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441913
HMDB ID:	HMDB0250252
KEGG ID:	C08935
EPA CompTox DB:	DTXCID301437382
Plant Metabolite Hub(Pmhub):	MS000020315

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