Metabolomics Structure Database

 
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:
396.3392 (neutral)    Calculate m/z:
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]
MoNA 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)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:5280793
LIPID MAPS ID:LMST03010001
CHEBI ID:28934
HMDB ID:HMDB0000900
KEGG ID:C05441
Chemspider ID:4444351
METLIN ID:5856
BMRB ID:bmse000510
MetaCyc ID:VITAMIN_D2
NP-MRD ID(NMR):NP0001407
Plant Metabolite Hub(Pmhub):MS000010028

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

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