Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	137779
Common Name:	(3S,7R)-5,6-Dehydro-1,7-Bis(4-Hydroxyphenyl)-De-Omethylcentrolobine
Systematic Name:	4-[2-[(2S,6R)-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]ethyl]phenol
Synonyms:	[PubChem Synonyms]
Exact Mass:	296.1412 (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:	C19H20O3
InChIKey:	WNMSDVNIAXMQRI-RTBURBONSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Diarylheptanoids
ClassyFire subclass:	Linear diarylheptanoids
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C1=C[C@H](c2ccc(cc2)O)O[C@H](C1)CCc1ccc(cc1)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10780267
NP-MRD ID(NMR):	NP0025598
CHEMBL ID:	CHEMBL478712

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.