Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51302
Common Name:	Glycyphyllin
Systematic Name:	3,5-dihydroxy-2-[3-(4-methylphenyl)propanoyl]phenyl 6-deoxy-alpha-L-mannopyranoside
Synonyms:	1-(2,4-dihydroxy-6-alpha-L-rhamnopyranosyloxyphenyl)-3-(4-hydroxyphenyl)propan-1-one [PubChem Synonyms]
Exact Mass:	420.1420 (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:	C21H24O9
InChIKey:	GLLUYNRFPAMGQR-PPNXFBDMSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
ClassyFire class:	Flavonoids
ClassyFire subclass:	Flavonoid glycosides
ClassyFire direct parent:	Flavonoid O-glycosides
SMILES:	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1cc(cc(c1C(=O)CCc1ccc(cc1)O)O)O)O)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442412
LIPID MAPS ID:	LMPK12120516
CHEBI ID:	27400
EPA CompTox DB:	DTXCID90964309

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.