RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0118426
RefMet name	Prephytoene diphosphate
Systematic name	[(1R,2R,3R)-2-methyl-3-[(5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraenyl]-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclopropyl]methyl phosphono hydrogen phosphate
Synonyms	PubChem Synonyms
Exact mass	722.444031 (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	C40H68O7P2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	28978 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36( 8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/b33-21+,34 -22+,35-25+,36-27+,37-29+/t38-,39-,40-/m1/s1
InChIKey	RVCNKTPCHZNAAO-UZDKSQMHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)O)[C@]1(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(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	C40 isoprenoids
Distribution of Prephytoene 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 Prephytoene diphosphate
External Links
Pubchem CID	5280591
LIPID MAPS	LMPR01070253
ChEBI ID	14885
KEGG ID	C03427
HMDB ID	HMDB0003023
MetaCyc ID	CPD-464
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)