Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52739
Common Name:	Verrucarin A
Systematic Name:	(4S,5R,10E,12Z,16R,16aS,17S,18R,19aR,23aR)-4-hydroxy-5,16a,21-trimethyl-4,5,6,7,16,16a,22,23-octahydro-3H,18H,19aH-spiro[16,18-methano[1,6,12]trioxacyclooctadecino[3,4-d]chromene-17,2'-oxirane]-3,9,14-trione
RefMet Name:	Verrucarin A
Synonyms:	[PubChem Synonyms]
Exact Mass:	502.2203 (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:	C27H34O9
InChIKey:	NLUGUZJQJYVUHS-IDXDZYHTSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC1=C[C@@H]2[C@@]3(CC1)COC(=O)[C@H]([C@H](C)CCOC(=O)/C=C/C=C\C(=O)O[C@@H]1C[C@H]([C@@]4(CO4)[C@@]31C)O2)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6326658
CHEBI ID:	230243
KEGG ID:	C09746
NP-MRD ID(NMR):	NP0021364
Plant Metabolite Hub(Pmhub):	MS000020988

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