Metabolomics Structure Database
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MW REGNO: | 78569 |
Common Name: | Vitamin D2 3-glucuronide |
Systematic Name: | (3beta,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-yl-beta-D-Glucopyranosiduronic acid |
RefMet Name: | Vitamin D2 3-glucuronide |
Synonyms: | [PubChem Synonyms] |
Exact Mass: | |
Formula: | C34H52O7 |
InChIKey: | NLCXHIGBBJLZMX-AODZYSBKSA-N |
SMILES: | CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C/C[C@@H](CCC3=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3)O)O)O)/CCC[C@]12C |
Studies: | Available studies (via RefMet name) |
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External database links:
PubChem CID: | 71752972 |
LIPID MAPS ID: | LMST03010072 |
CHEBI ID: | 166754 |
HMDB ID: | HMDB0010344 |
Chemspider ID: | 4947771 |
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