RefMet Compound Details

MW structure	35807 (View MW Metabolite Database details)
RefMet name	1alpha,25-Dihydroxyvitamin D3
Systematic name	(5Z,7E)-(1S,3R)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
SMILES	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@H](C[C@@H](C3=C)O)O)/CCC[C@]12C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	416.329045 (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	C27H44O3	View other entries in RefMet with this formula
InChI	InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30 H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
InChIKey	GMRQFYUYWCNGIN-NKMMMXOESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Secosterols
Sub Class	Vitamin D3
Pubchem CID	5280453
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 1alpha,25-Dihydroxyvitamin D3

Rxn ID	KEGG Reaction	Enzyme
R03610	Calcidiol + 2 Reduced adrenal ferredoxin + 2 H+ + Oxygen <=> Calcitriol + Oxidized adrenal ferredoxin + H2O	calcidiol,adrenodoxin:oxygen oxidoreductase (1-hydroxylating)
R09515	Calcitriol + 2 Reduced adrenal ferredoxin + 2 H+ + Oxygen <=> Calcitetrol + 2 Oxidized adrenal ferredoxin + H2O	calcitriol,adrenodoxin:oxygen oxidoreductase (24-hydroxylating)
R11459	Calcidiol + Oxygen + 2 Reduced ferredoxin + 2 H+ <=> Calcitriol + 2 Oxidized ferredoxin + H2O	Calcidiol + Oxygen + 2 Reduced ferredoxin + 2 H+ <=> Calcitriol + 2 Oxidized ferredoxin + H2O

Table of KEGG human pathways containing 1alpha,25-Dihydroxyvitamin D3

Pathway ID	Human Pathway	# of reactions
hsa00100	Steroid biosynthesis	2
hsa01100	Metabolic pathways	1