Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37806
Common Name:	N-Acetyl-D-glucosaminyldiphosphodolichol
Systematic Name:	[({[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]({[(6E)-3,7,11-trimethyldodeca-6,10-dien-1-yl]oxy})phosphinic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	587.2260 (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:	C23H43NO12P2
InChIKey:	OZGJPDIBINDRGZ-GKXPKBPWSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	N-acyl-alpha-hexosamines [C0002276]
SMILES:	CC(=CCC/C(=C/CCC(C)CCOP(=O)(O)OP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)NC(=O)C)/C)C
Studies:	-

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PubChem CID:	11953837
CHEBI ID:	18278
HMDB ID:	HMDB0001445
KEGG ID:	C04500
Chemspider ID:	10128137
METLIN ID:	6251

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