RefMet Compound Details

RefMet ID	RM0018360
MW structure	75173 (View MW Metabolite Database details)
RefMet name	4alpha-Carboxy-4beta-methyl-zymosterol
Systematic name	4alpha-carboxy-4beta-methyl-cholesta-8,24-dien-3beta-ol
SMILES	CC(=CCC[C@@H](C)[C@H]1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H]([C@](C)([C@@H]1CC3)C(=O)O)O)C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	ST 29:3;O3	View other entries in RefMet with this sum composition
Exact mass	442.344695 (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	C29H46O3	View other entries in RefMet with this formula
InChI	InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22, 24-25,30H,7,9-17H2,1-6H3,(H,31,32)/t19-,21-,22?,24-,25+,27-,28-,29+/m1/s1
InChIKey	MYWAIWDQTCHPTH-TWCHZXKZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Cholesterols
Pubchem CID	42608395
ChEBI ID	168659
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving 4alpha-Carboxy-4beta-methyl-zymosterol

Rxn ID	KEGG Reaction	Enzyme
R07494	4alpha-Methylzymosterol-4-carboxylate + NADP+ <=> 3-Keto-4-methylzymosterol + NADPH + H+ + CO2	4alpha-Methylzymosterol-4-carboxylate + NADP+ <=> 3-Keto-4-methylzymosterol + NADPH + H+ + CO2
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 4alpha-Carboxy-4beta-methyl-zymosterol

Pathway ID	Human Pathway	# of reactions
hsa00100	Steroid biosynthesis	2