RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0018301
RefMet name	Isofucosterol
Systematic name	24Z-ethylidene-cholest-5-en-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	34963 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,3 0H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey	OSELKOCHBMDKEJ-WGMIZEQOSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)\C(C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Stigmasterols
Distribution of Isofucosterol 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 Isofucosterol
External Links
Pubchem CID	5281326
LIPID MAPS	LMST01040145
ChEBI ID	28604
KEGG ID	C08821
HMDB ID	HMDB0002374
Chemspider ID	4444703
EPA CompTox	DTXCID90810837
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 Isofucosterol

Rxn ID	KEGG Reaction	Enzyme
R07487	5-Dehydroavenasterol <=> Isofucosterol	5-Dehydroavenasterol <=> Isofucosterol
R07488	Isofucosterol + NADPH + H+ <=> beta-Sitosterol + NADP+	Isofucosterol + NADPH + H+ <=> beta-Sitosterol + NADP+

Table of KEGG human pathways containing Isofucosterol

Pathway ID	Human Pathway	# of reactions
hsa00100	Steroid biosynthesis	2