Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54493
Common Name:	Salvianin
Systematic Name:	3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-yl 3,6-bis-O-(carboxyacetyl)-beta-D-glucopyranoside
RefMet Name:	Salvianin
Synonyms:	Salvianin; pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-(4-O,6-O-dimalonyl-beta-D-glucoside) [PubChem Synonyms]
Exact Mass:	929.1988 (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:	C42H41O24
InChIKey:	PJBHNEIXNNZROX-QBMVVDGVSA-O
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Flavonoids
LIPID MAPS subclass:	Anthocyanidins
SMILES:	c1cc(c(cc1/C=C/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](Oc2cc3c(cc(cc3O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](COC(=O)CC(=O)O)O3)OC(=O)CC(=O)O)O)O)O)[o+]c2c2ccc(cc2)O)O1)O)O)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:	25195385
CHEBI ID:	32115
KEGG ID:	C12647
Plant Metabolite Hub(Pmhub):	MS000023151

Calculated physicochemical properties (?):

Heavy Atoms:	66
Rings:	6
Aromatic Rings:	4
Rotatable Bonds:	19
van der Waals Molecular volume:	784.80 Å3 molecule-1
Toplogical Polar Sufrace Area:	387.93 Å2 molecule-1
Hydrogen Bond Donors:	11
Hydrogen Bond Acceptors:	24
logP:	3.31
Molar Refractivity:	219.21
Fraction sp3 Carbons:	0.33
sp3 Carbons:	14

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