Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	29126
Common Name:	All-trans-hexaprenyl diphosphate
Systematic Name:	3,7,11,15,19,23-hexamethyltetracosa-2E,6E,10E,14E,18E,22-hexaen-1-yl trihydrogen diphosphate
Synonyms:	(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl trihydrogen diphosphate; all-trans-Hexaprenyl diphosphate; all-trans-hexaprenyl diphosphate [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:	NGFSMHKFTZROKJ-MMSZMYIBSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Polyprenols [PR03]
LIPID MAPS subclass:	Bactoprenol diphosphates [PR0303]
SMILES:	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)C
Studies:	-

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Calculated physicochemical properties (?):

Heavy Atoms:	39
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	20
van der Waals Molecular volume:	612.91 Å3 molecule-1
Toplogical Polar Sufrace Area:	113.29 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	7
logP:	10.61
Molar Refractivity:	163.37
Fraction sp3 Carbons:	0.60
sp3 Carbons:	18

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