Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70398
Common Name:	Bikaverin
Systematic Name:	6,11-dihydroxy-3,8-dimethoxy-1-methyl-benzo[b]xanthene-7,10,12-trione
Synonyms:	Lycopersin; NSC215139; NSC 215139; BRN 0358013 [PubChem Synonyms]
Exact Mass:	382.0689 (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:	C20H14O8
InChIKey:	ZOQMSOSJEWBMHP-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Benzopyrans
ClassyFire subclass:	1-benzopyrans
ClassyFire direct parent:	Xanthones
Massbank MS spectra:	View MS spectra
SMILES:	Cc1cc(cc2c1c(=O)c1c(c3C(=O)C=C(C(=O)c3c(c1o2)O)OC)O)OC
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	36433
KEGG ID:	C10306
EPA CompTox DB:	DTXCID90109511
Plant Metabolite Hub(Pmhub):	MS000021540

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.