Structure database (LMSD)

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LM IDLMPR0102010002
Common NameNeryl diphosphate
Systematic NameNeryl pyrophosphate
Synonyms-
Exact Mass
314.0684 (neutral)    Calculate m/z:
FormulaC10H20O7P2
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC10 isoprenoids (monoterpenes) [PR0102]
Class Level 4Acyclic monoterpenoids [PR010201]
PubChem CID5280528
KEGG IDC02569
CHEBI ID16172
InChIKeyGVVPGTZRZFNKDS-YFHOEESVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7-
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SMILES
C(/COP(=O)(O)OP(O)(=O)O)=C(\C)/CC/C=C(\C)/C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms19Rings0Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
277.47Topological Polar
Surface Area
113.29Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
7
 logP3.70Molar
Refractivity
71.41