RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135791
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
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	35552 (Download molfile/View MW Metabolite Database details)
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
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)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Secosterols
Sub Class	Vitamin D3
Distribution of Vitamin 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 Vitamin D3
External Links
Pubchem CID	5280795
LIPID MAPS	LMST03020001
ChEBI ID	28940
KEGG ID	C05443
HMDB ID	HMDB0000876
Chemspider ID	4444353
MetaCyc ID	VITAMIN_D3
EPA CompTox	DTXCID80809634
Spectral data for Vitamin D3 standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
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
R03611	Calcidiol + [Oxidized NADPH---hemoprotein reductase] + H2O <=> Vitamin D3 + [Reduced NADPH---hemoprotein reductase] + Oxygen	calciol,NADPH-hemoprotein reductase:oxygen oxidoreductase (25-hydroxylating)
R11458	Vitamin D3 + Oxygen + 2 Reduced ferredoxin + 2 H+ <=> Calcidiol + 2 Oxidized ferredoxin + H2O	calciol,ferredoxin:oxygen oxidoreductase (1,25-hydroxylating)

Table of KEGG human pathways containing Vitamin D3

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