Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37704
Common 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
RefMet Name:	Presqualene diphosphate
Synonyms:	[PubChem Synonyms]
Exact Mass:	586.3188 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C30H52O7P2
InChIKey:	ATZKAUGGNMSCCY-VYCBRMPGSA-N
LIPID MAPS Category:	Prenol Lipids
LIPID MAPS mainclass:	Isoprenoids
LIPID MAPS subclass:	C30 isoprenoids
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
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280592
CHEBI ID:	15442
HMDB ID:	HMDB0001278
KEGG ID:	C03428
Chemspider ID:	4444207
METLIN ID:	6132
MetaCyc ID:	CPD-465
Plant Metabolite Hub(Pmhub):	MS000017934

Calculated physicochemical properties (?):

Heavy Atoms:	39
Rings:	1
Aromatic Rings:	0
Rotatable Bonds:	18
van der Waals Molecular volume:	603.19 Å3 molecule-1
Toplogical Polar Sufrace Area:	113.29 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	7
logP:	10.15
Molar Refractivity:	161.14
Fraction sp3 Carbons:	0.67
sp3 Carbons:	20

Human Pathway links:

REACTOME pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y