Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44872
Common Name:	cis-Piceid
Systematic Name:	(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
RefMet Name:	cis-Piceid
Synonyms:	[PubChem Synonyms]
Exact Mass:	390.1315 (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:	C20H22O8
InChIKey:	HSTZMXCBWJGKHG-BUFXCDORSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides
SMILES:	C(=Cc1cc(cc(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)c1ccc(cc1)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10178463
LIPID MAPS ID:	LMPK13090062
HMDB ID:	HMDB0031422
Chemspider ID:	8353968

Calculated physicochemical properties (?):

Heavy Atoms:	28
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	5
van der Waals Molecular volume:	347.52 Å3 molecule-1
Toplogical Polar Sufrace Area:	141.91 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	8
logP:	2.16
Molar Refractivity:	102.59
Fraction sp3 Carbons:	0.30
sp3 Carbons:	6

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.