RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136086
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
Synonyms	PubChem Synonyms
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
Molecular descriptors
Molfile	37704 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	ATZKAUGGNMSCCY-VYCBRMPGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
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)
Chemical/Biochemical Classification
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C30 isoprenoids
Distribution of Presqualene diphosphate 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 Presqualene diphosphate
External Links
Pubchem CID	5280592
ChEBI ID	15442
KEGG ID	C03428
HMDB ID	HMDB0001278
Chemspider ID	4444207
MetaCyc ID	CPD-465
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 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