Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44401
Common Name:	Emblicanin A
Systematic Name:	3,4,5,21,22,23-hexahydroxy-8,13,18-trioxo-12-[(3,4,5-trihydroxyphenyl)carbonyloxy]-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2,4,6,11,20,22-heptaen-11-yl 3,4,5-trihydroxybenzoate
RefMet Name:	Emblicanin A
Synonyms:	[PubChem Synonyms]
Exact Mass:	782.0603 (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:	C34H22O22
InChIKey:	UEHSSTYZXFBDNL-UHFFFAOYSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
ClassyFire class:	Tannins [C0000238]
ClassyFire subclass:	Hydrolyzable tannins [C0001710]
ClassyFire direct parent:	Hydrolyzable tannins [C0001710]
SMILES:	c1c(cc(c(c1O)O)O)C(=O)OC1=C(C(=O)OC2COC(=O)c3cc(c(c(c3c3c(cc(c(c3O)O)O)C(=O)OC12)O)O)O)OC(=O)c1cc(c(c(c1)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:	9810915
HMDB ID:	HMDB0030437
Chemspider ID:	7986670
Plant Metabolite Hub(Pmhub):	MS000180532

Calculated physicochemical properties (?):

Heavy Atoms:	56
Rings:	6
Aromatic Rings:	4
Rotatable Bonds:	6
van der Waals Molecular volume:	624.86 Å3 molecule-1
Toplogical Polar Sufrace Area:	380.47 Å2 molecule-1
Hydrogen Bond Donors:	12
Hydrogen Bond Acceptors:	22
logP:	2.23
Molar Refractivity:	173.48
Fraction sp3 Carbons:	0.09
sp3 Carbons:	3

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