Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50814
Common Name:	Dihydrosanguinarine
Systematic Name:	13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridine
RefMet Name:	Dihydrosanguinarine
Synonyms:	dihydroavicine; dihydrosanguinarine [PubChem Synonyms]
Exact Mass:	333.1001 (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:	C20H15NO4
InChIKey:	CIUHLXZTZWTVFL-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Benzophenanthridine alkaloids [C0002665]
ClassyFire subclass:	Dihydrobenzophenanthridine alkaloids [C0002667]
ClassyFire direct parent:	Dihydrobenzophenanthridine alkaloids [C0002667]
SMILES:	CN1Cc2c(ccc3c2OCO3)c2ccc3cc4c(cc3c12)OCO4
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	124069
CHEBI ID:	17209
KEGG ID:	C05191
MetaCyc ID:	DIHYDROSANGUINARINE
EPA CompTox DB:	DTXCID60112118
Plant Metabolite Hub(Pmhub):	MS000018603

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	6
Aromatic Rings:	2
Rotatable Bonds:	0
van der Waals Molecular volume:	283.64 Å3 molecule-1
Toplogical Polar Sufrace Area:	48.44 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	5
logP:	3.48
Molar Refractivity:	92.45
Fraction sp3 Carbons:	0.20
sp3 Carbons:	4

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