Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43396
Common Name:	Podofilox
Systematic Name:	(10R,11R,15R,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7-trien-12-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	414.1315 (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:	C22H22O8
InChIKey:	YJGVMLPVUAXIQN-XVVDYKMHSA-N
ClassyFire superclass:	Lignans, neolignans and related compounds
ClassyFire class:	Lignan lactones
ClassyFire subclass:	Podophyllotoxins
ClassyFire direct parent:	Podophyllotoxins
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	COc1cc(cc(c1OC)OC)[C@@H]1c2cc3c(cc2[C@@H]([C@H]2COC(=O)[C@H]12)O)OCO3
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10607
CHEBI ID:	50305
HMDB ID:	HMDB0015310
KEGG ID:	C10874
Chemspider ID:	10162
MetaCyc ID:	CPD-8959
Natural Products Atlas ID:	NP009289
NP-MRD ID(NMR):	NP0006533
EPA CompTox DB:	DTXCID60203611
Plant Metabolite Hub(Pmhub):	MS000001309

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.