Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28002
Common Name:	Neryl diphosphate
Systematic Name:	Neryl pyrophosphate
Synonyms:	[PubChem Synonyms]
Exact Mass:	314.0684 (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:	C10H20O7P2
InChIKey:	GVVPGTZRZFNKDS-YFHOEESVSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C10 isoprenoids (monoterpenes) [PR0102]
LIPID MAPS level4class:	Acyclic monoterpenoids [LMPR010201]
SMILES:	CC(=CCC/C(=CCOP(=O)(O)OP(=O)(O)O)/C)C
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280528
LIPID MAPS ID:	LMPR0102010002
CHEBI ID:	16172
KEGG ID:	C00341
Plant Metabolite Hub(Pmhub):	MS000016370

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	8
van der Waals Molecular volume:	277.47 Å3 molecule-1
Toplogical Polar Sufrace Area:	113.29 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	7
logP:	3.70
Molar Refractivity:	71.41
Fraction sp3 Carbons:	0.60
sp3 Carbons:	6

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