Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78562
Common Name:	1,2-dilinolenoyl-galactosylglycerol
Systematic Name:	1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-O-beta-D-galactosyl-sn-glycerol
Synonyms:	[PubChem Synonyms]
Exact Mass:	774.5282 (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:	C45H74O10
InChIKey:	QUZHZFAQJATMCA-VLTMIGNISA-N
ClassyFire superclass:	Lipids and lipid-like molecules
ClassyFire class:	Glycerolipids
ClassyFire subclass:	Glycosylglycerols
ClassyFire direct parent:	1,2-diacyl-3-O-beta-D-galactosyl-sn-glycerols
SMILES:	CC/C=CC/C=CC/C=CCCCCCCCC(=O)OCC(CO[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)OC(=O)CCCCCCC/C=CC/C=CC/C=CCC
Studies:	Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5282287
CHEBI ID:	34042
KEGG ID:	C13871
Chemspider ID:	4445458
Plant Metabolite Hub(Pmhub):	MS000023436

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.