RefMet Compound Details

MW structure	35552 (View MW Metabolite Database details)
RefMet name	Vitamin D3
Systematic name	(1S,3Z)-3-{2-[(1R,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
SMILES	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@H](CCC3=C)O)/CCC[C@]12C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	384.339215 (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	C27H44O	View other entries in RefMet with this formula
InChI	InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-1 1,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
InChIKey	QYSXJUFSXHHAJI-YRZJJWOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Secosterols
Sub Class	Vitamin D3
Pubchem CID	5280795
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Vitamin D3

Rxn ID	KEGG Reaction	Enzyme
R11458	Vitamin D3 + Oxygen + 2 Reduced ferredoxin + 2 H+ <=> Calcidiol + 2 Oxidized ferredoxin + H2O	calciol,ferredoxin:oxygen oxidoreductase (1,25-hydroxylating)
R03611	Calcidiol + [Oxidized NADPH---hemoprotein reductase] + H2O <=> Vitamin D3 + [Reduced NADPH---hemoprotein reductase] + Oxygen	calciol,NADPH-hemoprotein reductase:oxygen oxidoreductase (25-hydroxylating)

Table of KEGG human pathways containing Vitamin D3

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