Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68188
Common Name:	Sergeolide
Systematic Name:	2-(2,4-dichlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
RefMet Name:	Sergeolide
Synonyms:	New quassinoid sergeolide; NSC 344025; BRN 4621448 [PubChem Synonyms]
Exact Mass:	504.1632 (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:	C25H28O11
InChIKey:	ZZKFDOQILIXHHH-OKNMSMBGSA-N
LIPID MAPS Category:	Prenol Lipids
LIPID MAPS mainclass:	Isoprenoids
LIPID MAPS subclass:	C30 isoprenoids
SMILES:	C[C@@H]1C2=CC(=O)OC2=C[C@@]2(C)[C@H]1C[C@@H]1[C@]34CO[C@@]([C@@H]4[C@H](C(=O)O1)OC(=O)C)([C@H]([C@@H]([C@H]23)O)O)C(=O)OC
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

Calculated physicochemical properties (?):

Heavy Atoms:	36
Rings:	6
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	447.75 Å3 molecule-1
Toplogical Polar Sufrace Area:	161.10 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	11
logP:	1.50
Molar Refractivity:	118.25
Fraction sp3 Carbons:	0.68
sp3 Carbons:	17

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