RefMet Compound Details

RefMet ID	RM0135793
MW structure	35795 (View MW Metabolite Database details)
RefMet name	25-Hydroxyvitamin D3
Systematic name	(5Z,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol
SMILES	C=C1CC[C@@H](C/C/1=C/C=C/1CCC[C@]2(C)[C@H](CC[C@@H]12)[C@H](C)CCCC(C)(C)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	400.334130 (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	C27H44O2	View other entries in RefMet with this formula
InChI	InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1 ,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1
InChIKey	JWUBBDSIWDLEOM-DTOXIADCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Secosterols
Sub Class	Vitamin D3
Pubchem CID	5283731
ChEBI ID	17933
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 25-Hydroxyvitamin 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)
R03611	Calcidiol + [Oxidized NADPH---hemoprotein reductase] + H2O <=> Vitamin D3 + [Reduced NADPH---hemoprotein reductase] + Oxygen	calciol,NADPH-hemoprotein reductase:oxygen oxidoreductase (25-hydroxylating)
R09516	Calcidiol + 2 Reduced adrenal ferredoxin + 2 H+ + Oxygen <=> Secalciferol + 2 Oxidized adrenal ferredoxin + H2O	calcidiol,adrenodoxin:oxygen oxidoreductase (24-hydroxylating)
R11458	Vitamin D3 + Oxygen + 2 Reduced ferredoxin + 2 H+ <=> Calcidiol + 2 Oxidized ferredoxin + H2O	calciol,ferredoxin:oxygen oxidoreductase (1,25-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 25-Hydroxyvitamin D3

Pathway ID	Human Pathway	# of reactions
hsa00100	Steroid biosynthesis	3
hsa01100	Metabolic pathways	2