Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28979
Common Name:	Phytoene
Systematic Name:	(6E,10E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene
RefMet Name:	Phytoene
Synonyms:	[PubChem Synonyms]
Exact Mass:	544.5008 (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:	C40H64
InChIKey:	YVLPJIGOMTXXLP-KEKOKYSKSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C40 isoprenoids (tetraterpenes) [PR0107]
Massbank MS spectra:	View MS spectra
SMILES:	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C=C/C=C(C)/CC/C=C(C)/CC/C=C(C)/CCC=C(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:	5280784
LIPID MAPS ID:	LMPR01070254
CHEBI ID:	8191
HMDB ID:	HMDB0002181
KEGG ID:	C05413
Chemspider ID:	4444344
MetaCyc ID:	PHYTOENE
EPA CompTox DB:	DTXCID601065332
Plant Metabolite Hub(Pmhub):	MS000010960

Calculated physicochemical properties (?):

Heavy Atoms:	40
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	20
van der Waals Molecular volume:	676.80 Å3 molecule-1
Toplogical Polar Sufrace Area:	0.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	0
logP:	13.83
Molar Refractivity:	185.95
Fraction sp3 Carbons:	0.55
sp3 Carbons:	22

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