Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	6375
Common Name:	TG(16:1(9Z)/16:1(9Z)/16:1(9Z))
Systematic Name:	1,2,3-tri-(9Z-hexadecenoyl)-glycerol
RefMet Name:	TG 16:1(9Z)/16:1(9Z)/16:1(9Z)
Synonyms:	TG(16:1/16:1/16:1) [PubChem Synonyms]
Exact Mass:	800.6894 (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:	C51H92O6
InChIKey:	SKGWNZXOCSYJQL-BUTYCLJRSA-N
LIPID MAPS Category:	Glycerolipids [GL]
LIPID MAPS mainclass:	Triradylglycerols [GL03]
LIPID MAPS subclass:	Triacylglycerols [GL0301]
SMILES:	CCCCCC/C=CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=CCCCCCC)OC(=O)CCCCCCC/C=CCCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9543989
LIPID MAPS ID:	LMGL03010020
CHEBI ID:	75841
HMDB ID:	HMDB0005432
Chemspider ID:	7822939
METLIN ID:	4719
Plant Metabolite Hub(Pmhub):	MS000105256

Calculated physicochemical properties (?):

Heavy Atoms:	57
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	47
van der Waals Molecular volume:	927.76 Å3 molecule-1
Toplogical Polar Sufrace Area:	78.90 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	6
logP:	16.61
Molar Refractivity:	243.94
Fraction sp3 Carbons:	0.82
sp3 Carbons:	42

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