RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0138906
RefMet name	(20S)-1alpha,20,25-Trihydroxyvitamin D3
Systematic name	(5Z,7E)-(1S,3R,20S)-9,10-seco-5,7,10(19)-cholestatriene-1,3,20,25-tetrol
Synonyms	PubChem Synonyms
Exact mass	432.323960 (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	C27H44O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	35839 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H44O4/c1-18-20(16-21(28)17-23(18)29)10-9-19-8-6-14-26(4)22(19)11-12-24(26)27(5,31)15-7-13-25(2,3)30/h9-10,21-24,28-31H ,1,6-8,11-17H2,2-5H3/b19-9+,20-10-/t21-,22+,23+,24+,26+,27+/m1/s1
InChIKey	XIVGHFZETSYMIB-DACLUIDISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C=C1/C(=C\C=C\2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@](C)(CCCC(C)(C)O)O)/C[C@H](C[C@@H]1O)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 (20S)-1alpha,20,25-Trihydroxyvitamin 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 (20S)-1alpha,20,25-Trihydroxyvitamin D3
External Links
Pubchem CID	5283754
LIPID MAPS	LMST03020290
ChEBI ID	166750
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)