RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135652
RefMet name	7-Dehydrocholesterol
Systematic name	cholesta-5,7-dien-3beta-ol
Synonyms	PubChem Synonyms
Sum Composition	ST 27:2;O	View other entries in RefMet with this sum composition
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	34388 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H, 6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1
InChIKey	UCTLRSWJYQTBFZ-DDPQNLDTSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Cholesterols
Distribution of 7-Dehydrocholesterol 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 7-Dehydrocholesterol
External Links
Pubchem CID	439423
LIPID MAPS	LMST01010069
ChEBI ID	17759
KEGG ID	C01164
HMDB ID	HMDB0000032
Chemspider ID	388534
MetaCyc ID	CPD-4187
Spectral data for 7-Dehydrocholesterol standards
NP-MRD ID(NMR)	View NMR 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 7-Dehydrocholesterol

Rxn ID	KEGG Reaction	Enzyme
R01451	Cholesterol + NAD+ <=> 7-Dehydrocholesterol + NADH + H+	Cholesterol:NAD+ delta7-oxidoreductase
R01456	Cholesterol + NADP+ <=> 7-Dehydrocholesterol + NADPH + H+	cholesterol:NADP+ delta7-oxidoreductase
R07215	Lathosterol + 2 Ferrocytochrome b5 + Oxygen + 2 H+ <=> 7-Dehydrocholesterol + 2 Ferricytochrome b5 + 2 H2O	lathosterol,ferrocytochrome b5:oxygen oxidoreductase 5,6-dehydrogenating
R07507	7-Dehydrodesmosterol + NADPH + H+ <=> 7-Dehydrocholesterol + NADP+	7-Dehydrodesmosterol + NADPH + H+ <=> 7-Dehydrocholesterol + NADP+

Table of KEGG human pathways containing 7-Dehydrocholesterol

Pathway ID	Human Pathway	# of reactions
hsa00100	Steroid biosynthesis	4
hsa01100	Metabolic pathways	2