Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70399
Common Name:	Conocurvone
Systematic Name:	(3R)-7-hydroxy-8-[(3R)-9-[(3R)-7-hydroxy-3-methyl-3-(4-methylpent-3-enyl)-9,10-dioxo-benzo[f]chromen-8-yl]-3-methyl-3-(4-methylpent-3-enyl)-7,10-dioxo-benzo[f]chromen-8-yl]-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromene-9,10-dione
RefMet Name:	Conocurvone
Synonyms:	Conocurvon; NSC650891 [PubChem Synonyms]
Exact Mass:	952.3823 (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:	C60H56O11
InChIKey:	RHQKAXXTUCIZNS-UPMPAGDASA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Naphthopyrans [C0001640]
ClassyFire subclass:	Naphthopyrans [C0001640]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	CC(=CCC[C@]1(C)C=Cc2c(ccc3c2C(=O)C(=C(C2=C(c4ccc5c(C=C[C@@](C)(CCC=C(C)C)O5)c4C(=O)C2=O)O)C3=O)C2=C(c3ccc4c(C=C[C@@](C)(CCC=C(C)C)O4)c3C(=O)C2=O)O)O1)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5281731
KEGG ID:	C10318
Plant Metabolite Hub(Pmhub):	MS000021550

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