Metabolomics Structure Database
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MW REGNO: | 35499 |
Common Name: | Vitamin D2 |
Systematic Name: | (5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraen-3-ol |
RefMet Name: | Vitamin D2 |
Synonyms: | Ergocalciferol [PubChem Synonyms] |
Exact Mass: | |
Formula: | C28H44O |
InChIKey: | MECHNRXZTMCUDQ-RKHKHRCZSA-N |
LIPID MAPS Category: | Sterol Lipids [ST] |
LIPID MAPS mainclass: | Secosteroids [ST03] |
LIPID MAPS subclass: | Vitamin D2 and derivatives [ST0301] |
Massbank MS spectra: | View MS spectra |
NP-MRD NMR spectra: | View NMR spectra |
SMILES: | CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@H](CCC3=C)O)/CCC[C@]12C |
Studies: | Available studies (via RefMet name) |
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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