Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67903
Common Name:	Chaparrinone
Systematic Name:	(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
RefMet Name:	Chaparrinone
Synonyms:	(-)-Chaparrinone; TCMDC-142261; CHAPARRINONE B810280K028; NSC 288754 [PubChem Synonyms]
Exact Mass:	378.1679 (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:	C20H26O7
InChIKey:	VLYMLZRDCSQUQF-RZUZYEBMSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CC1=CC(=O)[C@H]([C@@]2(C)[C@H]1C[C@@H]1[C@@]34CO[C@@]([C@@H]([C@H](C)[C@@H]3CC(=O)O1)O)([C@H]24)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	73154
KEGG ID:	C08757
Plant Metabolite Hub(Pmhub):	MS000020165

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