Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45996
Common Name:	Mollicellin C
Systematic Name:	7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbut-2-enoyl)-10-oxo-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene-15-carbaldehyde
Synonyms:	[PubChem Synonyms]
Exact Mass:	412.1158 (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:	C22H20O8
InChIKey:	RPSLZGPKLQLZGH-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Depsides and depsidones [C0001645]
ClassyFire subclass:	Depsides and depsidones [C0001645]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(=CC(=O)c1c(C)c2c(c(c1OC)O)OC(=O)c1c(C)cc(c(C=O)c1O2)O)C
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	50200
HMDB ID:	HMDB0033341
KEGG ID:	C20046
Chemspider ID:	45522
NP-MRD ID(NMR):	NP0034684
EPA CompTox DB:	DTXCID10141054
Plant Metabolite Hub(Pmhub):	MS000027632

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