Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51173
Common Name:	(S)-1,2-didecanoylglycerol
Systematic Name:	(2S)-3-hydroxypropane-1,2-diyl didecanoate
Synonyms:	1,2-di-O-decanoylglycerol; 1,2-didecanoyl-sn-glycerol; sn-1,2-didecanoylglycerol [PubChem Synonyms]
Exact Mass:	400.3189 (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:	C23H44O5
InChIKey:	GNSDEDOVXZDMKM-NRFANRHFSA-N
ClassyFire superclass:	Lipids and lipid-like molecules
SMILES:	CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	162916
CHEBI ID:	18155
HMDB ID:	HMDB0092961
MetaCyc ID:	12-DIDECANOYLGLYCEROL
Plant Metabolite Hub(Pmhub):	MS000017839

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.