Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35219
Common Name:	Strophanthidin
Systematic Name:	3beta,5,14-trihydroxy-19-oxo-5beta-card-20(22)-enolide
Synonyms:	5beta-Hydroxy-19-oxodigitoxigenin; Convallatoxigenin; Corchorgenin; Corchorin; Corchoside A aglycon; Corchsularin; Erysimupicrone; Strophanthidin K; Strophanthidine [PubChem Synonyms]
Exact Mass:	404.2199 (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:	C23H32O6
InChIKey:	ODJLBQGVINUMMR-HZXDTFASSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Sterols [ST01]
LIPID MAPS subclass:	Cardanolides and derivatives [ST0112]
SMILES:	C[C@@]12CC[C@H]3[C@@H](CC[C@@]4(C[C@H](CC[C@]34C=O)O)O)[C@]2(CC[C@@H]1C1=CC(=O)OC1)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6185
LIPID MAPS ID:	LMST01120005
CHEBI ID:	38178
EPA CompTox DB:	DTXCID10819201

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.