Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	35552
Common Name:	Vitamin D3
Systematic Name:	(5Z,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatrien-3-ol
RefMet Name:	Vitamin D3
Synonyms:	Vitamin D3 [PubChem Synonyms]
Exact Mass:	384.3392 (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:	C27H44O
InChIKey:	QYSXJUFSXHHAJI-YRZJJWOYSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Secosteroids [ST03]
LIPID MAPS subclass:	Vitamin D3 and derivatives [ST0302]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C/C[C@H](CCC3=C)O)/CCC[C@]12C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280795
LIPID MAPS ID:	LMST03020001
CHEBI ID:	28940
HMDB ID:	HMDB0000876
KEGG ID:	C05443
Chemspider ID:	4444353
BMRB ID:	bmse000507
MetaCyc ID:	VITAMIN_D3
NP-MRD ID(NMR):	NP0001049
EPA CompTox DB:	DTXCID80809634
Plant Metabolite Hub(Pmhub):	MS000000905

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