RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0156447
RefMet name	25-Hydroxy-26,27-dimethylvitamin D3
Systematic name	(5Z,7E)-(3S)-26,27-dimethyl-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol
Synonyms	PubChem Synonyms
Exact mass	428.365430 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C29H48O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	35959 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C29H48O2/c1-6-29(31,7-2)19-8-10-22(4)26-16-17-27-23(11-9-18-28(26,27)5)13-14-24-20-25(30)15-12-21(24)3/h13-14,22,25-27,30 -31H,3,6-12,15-20H2,1-2,4-5H3/b23-13+,24-14-/t22-,25+,26-,27+,28-/m1/s1
InChIKey	BEYPISLTPLVAJI-YELRADRNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCC(CC)(CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@H](CCC3=C)O)/CCC[C@]12C)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Secosterols
Sub Class	Vitamin D3
Distribution of 25-Hydroxy-26,27-dimethylvitamin D3 in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting 25-Hydroxy-26,27-dimethylvitamin D3
External Links
Pubchem CID	9547523
LIPID MAPS	LMST03020416
ChEBI ID	166751
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)