RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135683
RefMet name	14-Demethyllanosterol
Systematic name	4,4-dimethyl-5alpha-cholesta-8,24-dien-3beta-ol
Synonyms	PubChem Synonyms
Sum Composition	ST 29:2;O	View other entries in RefMet with this sum composition
Exact mass	412.370515 (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	C29H48O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	34466 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,20,22-23,25-26,3 0H,8,10-18H2,1-7H3/t20-,22-,23+,25+,26+,28-,29-/m1/s1
InChIKey	CHGIKSSZNBCNDW-QGBOJXOESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](C(C)(C)[C@@H]1CC3)O)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Cholesterols
Distribution of 14-Demethyllanosterol 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 14-Demethyllanosterol
External Links
Pubchem CID	165609
LIPID MAPS	LMST01010176
ChEBI ID	18364
KEGG ID	C05108
HMDB ID	HMDB0001286
MetaCyc ID	44-DIMETHYL-824-CHOLESTADIENOL
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 14-Demethyllanosterol

Rxn ID	KEGG Reaction	Enzyme
R05639	14-Demethyllanosterol + NADP+ <=> 4,4-Dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol + NADPH + H+	4,4-dimethyl-5a-cholesta-8,24-dien-3b-ol:NADP+ D14-oxidoreductase
R07499	14-Demethyllanosterol + NADPH + H+ <=> 4,4-Dimethyl-5alpha-cholesta-8-en-3beta-ol + NADP+	14-Demethyllanosterol + NADPH + H+ <=> 4,4-Dimethyl-5alpha-cholesta-8-en-3beta-ol + NADP+
R07509	14-Demethyllanosterol + 6 Ferrocytochrome b5 + 3 Oxygen + 6 H+ <=> 4alpha-Methylzymosterol-4-carboxylate + 6 Ferricytochrome b5 + 4 H2O	14-demethyllanosterol,ferrocytochrome-b5:oxygen oxidoreductase (hydroxylating)

Table of KEGG human pathways containing 14-Demethyllanosterol

Pathway ID	Human Pathway	# of reactions
hsa00100	Steroid biosynthesis	3