Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	41462
Common Name:	Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol
Systematic Name:	[({[(2R,3R,4R,5S,6R)-3-acetamido-5-{[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]({[(6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl]oxy})phosphinic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	1088.4834 (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:	C47H82N2O22P2
InChIKey:	CMBCFQGXXHOGEH-LSMBNOQWSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CC(=CCC/C(=C/CC/C(=C/CC/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[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)C
Studies:	-

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PubChem CID:	45259170
CHEBI ID:	18396
HMDB ID:	HMDB0011673
KEGG ID:	C05860
Chemspider ID:	26333131

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