Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	6011
Common Name:	DG(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
Systematic Name:	1-(9Z-octadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
RefMet Name:	DG 18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0
Synonyms:	DG(18:1/22:6/0:0)[iso2] [PubChem Synonyms]
Exact Mass:	666.5223 (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:	C43H70O5
InChIKey:	ZILMKERHGSKQBG-PNCFOYGISA-N
LIPID MAPS Category:	Glycerolipids [GL]
LIPID MAPS mainclass:	Diradylglycerols [GL02]
LIPID MAPS subclass:	Diacylglycerols [GL0201]
SMILES:	CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=CCCCCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9543890
LIPID MAPS ID:	LMGL02010225
CHEBI ID:	84439
HMDB ID:	HMDB0007237
Chemspider ID:	7822840

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.