Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70939
Common Name:	Bebeerine
Systematic Name:	(9R,10R)-9,10-dihydroxyoctadecanoic acid
RefMet Name:	Bebeerine
Synonyms:	(+)-Bebeerine; SureCN158943; C09352 [PubChem Synonyms]
Exact Mass:	594.2730 (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:	C36H38N2O6
InChIKey:	NGZXDRGWBULKFA-NSOVKSMOSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Ethers [C0000254]
ClassyFire direct parent:	Diarylethers [C0002463]
SMILES:	CN1CCc2cc(c3cc2[C@@H]1Cc1ccc(cc1)Oc1c2c(CCN(C)[C@H]2Cc2ccc(c(c2)O3)O)cc(c1O)OC)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12300019
KEGG ID:	C09352
Plant Metabolite Hub(Pmhub):	MS000021333

Calculated physicochemical properties (?):

Heavy Atoms:	44
Rings:	8
Aromatic Rings:	4
Rotatable Bonds:	2
van der Waals Molecular volume:	540.50 Å3 molecule-1
Toplogical Polar Sufrace Area:	88.00 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	8
logP:	7.13
Molar Refractivity:	168.89
Fraction sp3 Carbons:	0.33
sp3 Carbons:	12

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