Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70940
Common Name:	Anisatin
Systematic Name:	(9R,10R)-9,10-dihydroxyoctadecanoic acid
RefMet Name:	Anisatin
Synonyms:	C09294 [PubChem Synonyms]
Exact Mass:	328.1158 (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:	C15H20O8
InChIKey:	GEVWHIDSUOMVRI-UMRKJVLKSA-N
LIPID MAPS Category:	Prenol Lipids
LIPID MAPS mainclass:	Isoprenoids
LIPID MAPS subclass:	C15 isoprenoids
SMILES:	C[C@@H]1C[C@H]([C@]2([C@]31C[C@@H]([C@@](C)([C@]12COC1=O)O)OC(=O)[C@@H]3O)O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12306850
CHEBI ID:	182764
HMDB ID:	HMDB0302686
KEGG ID:	C09294
EPA CompTox DB:	DTXCID40210707
Plant Metabolite Hub(Pmhub):	MS000020598

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	0
van der Waals Molecular volume:	283.66 Å3 molecule-1
Toplogical Polar Sufrace Area:	137.66 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	8
logP:	-0.19
Molar Refractivity:	74.74
Fraction sp3 Carbons:	0.87
sp3 Carbons:	13

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