RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135715
RefMet name	22,23-Dihydrobrassicasterol
Systematic name	ergost-5-en-3beta-ol
Synonyms	PubChem Synonyms
Sum Composition	ST 28:1;O	View other entries in RefMet with this sum composition
Exact mass	400.370515 (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	C28H48O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	34759 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8 ,10-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1
InChIKey	SGNBVLSWZMBQTH-ZRUUVFCLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)[C@@H](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 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Ergosterols
Distribution of 22,23-Dihydrobrassicasterol in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting 22,23-Dihydrobrassicasterol
External Links
Pubchem CID	5283637
LIPID MAPS	LMST01030096
ChEBI ID	19809
KEGG ID	C01789
HMDB ID	HMDB0034224
Chemspider ID	4446730
MetaCyc ID	CPD-707
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 22,23-Dihydrobrassicasterol

Rxn ID	KEGG Reaction	Enzyme
R07493	24-Methylenecholesterol + NADPH + H+ <=> Campesterol + NADP+	24-Methylenecholesterol + NADPH + H+ <=> Campesterol + NADP+

Table of KEGG human pathways containing 22,23-Dihydrobrassicasterol

Pathway ID	Human Pathway	# of reactions
hsa00100	Steroid biosynthesis	1