Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50292
Common Name:	10-hydroxydihydrosanguinarine
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]phenanthridin-5-ol
RefMet Name:	10-Hydroxydihydrosanguinarine
Synonyms:	10-hydroxydihydrosanguinarine [PubChem Synonyms]
Exact Mass:	349.0950 (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:	C20H15NO5
InChIKey:	UYMYPMGPARAZNU-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(c3ccc4cc5c(cc4c13)OCO5)c(cc1c2OCO1)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440596
CHEBI ID:	15878
MetaCyc ID:	10-HYDROXYDIHYDROSANGUINARINE
Plant Metabolite Hub(Pmhub):	MS000018619

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	6
Aromatic Rings:	2
Rotatable Bonds:	0
van der Waals Molecular volume:	292.43 Å3 molecule-1
Toplogical Polar Sufrace Area:	68.67 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	6
logP:	3.19
Molar Refractivity:	94.11
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