Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	29112
Common Name:	Phyllohydroquinone
Systematic Name:	2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-diol
Synonyms:	Phytonadiol; Vitamin K hydroquinone; vitamin K1 hydroquinone [PubChem Synonyms]
Exact Mass:	452.3654 (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:	C31H48O2
InChIKey:	BUFJIHPUGZHTHL-NKFFZRIASA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Quinones and hydroquinones [PR02]
LIPID MAPS subclass:	Vitamin K [PR0203]
SMILES:	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC/C(=C/Cc1c(C)c(c2ccccc2c1O)O)/C
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280585
LIPID MAPS ID:	LMPR02030030
CHEBI ID:	28433
HMDB ID:	HMDB0004198
KEGG ID:	C03313
Plant Metabolite Hub(Pmhub):	MS000017892

Calculated physicochemical properties (?):

Heavy Atoms:	33
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	14
van der Waals Molecular volume:	500.08 Å3 molecule-1
Toplogical Polar Sufrace Area:	40.46 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	2
logP:	9.49
Molar Refractivity:	144.19
Fraction sp3 Carbons:	0.61
sp3 Carbons:	19

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