Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70065
Common Name:	Fosfestrol
Systematic Name:	[4-[(E)-1-ethyl-2-(4-phosphonooxyphenyl)but-1-enyl]phenyl] dihydrogen phosphate
RefMet Name:	Fosfestrol
Synonyms:	Diethylstilbestrol diphosphate; Honvan; Stilbestrol diphosphate; Phosphestrol; Phosphoestrolum [PubChem Synonyms]
Exact Mass:	428.0790 (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:	C18H22O8P2
InChIKey:	NLORYLAYLIXTID-ISLYRVAYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Aromatic polyketides
LIPID MAPS subclass:	Stilbenes
SMILES:	CC/C(=C(/CC)c1ccc(cc1)OP(=O)(O)O)/c1ccc(cc1)OP(=O)(O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3032325
CHEBI ID:	4532
KEGG ID:	C08145
Plant Metabolite Hub(Pmhub):	MS000019751

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.