Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	27378
Common Name:	Pinocembrin
Systematic Name:	(2S)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one
Synonyms:	[PubChem Synonyms]
Exact Mass:	256.0736 (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:	C15H12O4
InChIKey:	URFCJEUYXNAHFI-ZDUSSCGKSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavanones [PK1214]
SMILES:	c1ccc(cc1)[C@@H]1CC(=O)c2c(cc(cc2O1)O)O
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	68071
LIPID MAPS ID:	LMPK12140214
CHEBI ID:	28157
HMDB ID:	HMDB0030808
KEGG ID:	C09827
Plant Metabolite Hub(Pmhub):	MS000004909

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	1
van der Waals Molecular volume:	225.86 Å3 molecule-1
Toplogical Polar Sufrace Area:	68.83 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	2.80
Molar Refractivity:	68.53
Fraction sp3 Carbons:	0.13
sp3 Carbons:	2

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