Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	144842
Common Name:	EURYCOMALACTONE
Systematic Name:	Eurycomalactone
Synonyms:	[PubChem Synonyms]
Exact Mass:	348.1573 (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:	C19H24O6
InChIKey:	OGHYZHNTIINXEO-MGBQOKOWSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
ClassyFire class:	Steroids and steroid derivatives
ClassyFire subclass:	Steroid lactones
ClassyFire direct parent:	Steroid lactones
SMILES:	CC1=CC(=O)[C@H]([C@@]2(C)[C@H]1CC(=O)[C@@]1(C)[C@@H]3[C@@H](C)[C@H]([C@@H]([C@H]21)O)OC3=O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441793
CHEBI ID:	4944
CHEMBL ID:	CHEMBL1081239
Plant Metabolite Hub(Pmhub):	MS000021300

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.