RefMet Compound Details

RefMet ID	RM0136086
MW structure	37704 (View MW Metabolite Database details)
RefMet name	Presqualene diphosphate
Systematic name	[({[(1S,2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-methyl-3-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trien-1-yl]cyclopropyl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
SMILES	CC(=CCC/C(=C/CC/C(=C/[C@H]1[C@H](COP(=O)(O)OP(=O)(O)O)[C@@]1(C)CC/C=C(C)/CCC=C(C)C)/C)/C)C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	586.318831 (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	C30H52O7P2	View other entries in RefMet with this formula
InChI
InChIKey	ATZKAUGGNMSCCY-VYCBRMPGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C30 isoprenoids
Pubchem CID	5280592
ChEBI ID	15442
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Presqualene diphosphate

Rxn ID	KEGG Reaction	Enzyme
R00702	2 trans,trans-Farnesyl diphosphate <=> Diphosphate + Presqualene diphosphate	farnesyl-diphosphate:farnesyl-diphosphate farnesyltransferase
R02872	Presqualene diphosphate + NADPH + H+ <=> Diphosphate + Squalene + NADP+	presqualene-diphosphate diphosphate-lyase (reducing, squalene-forming)

Table of KEGG human pathways containing Presqualene diphosphate

Pathway ID	Human Pathway	# of reactions
hsa00100	Steroid biosynthesis	2